BDMAEE – Page 159

Chlorophenyl glycolate

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	05AA
Molecular formula	C16H14Cl23
Molecular weight	325.19
label	Dicofol ethyl, 4,4′-Dichlorobiphenyl glycolate ethyl ester, 2-Hydroxy-2,2-bis(4-chlorophenyl)ethyl acetate, Ethyl 4,4′-dichlorobenzilate

Numbering system

CAS number:510-15-6

MDL number:MFCD00055312

EINECS number:208-110-2

RTECS number:None

BRN number:None

PubChem number:24868851

Physical property data

1. Character: slightly yellow solid, industrial product is brown liquid

2. Density (g/ cm³,25/4℃): 1.2816

3. Relative vapor density (g/cm³,Air=1): Undetermined

4. Melting point (ºC):35-37

5. Boiling point (ºC,Normal pressure):156-158

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive index: Undetermined

8. Flash Point (ºF): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa ,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient for water: undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Slightly soluble in water

Toxicological data

None yet

Ecological data

May be harmful to the environment.

Molecular structure data

1、 Molar refractive index:82.13

2、 Molar Volume（m³/mol)：244.1

3、 Isotonic specific volume (90.2K):642.7

4、 Surface tension（dyne/cm)：48.0

5、 Polarizability(10^-24cm³）：32.56

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 323

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None yet

Purpose

used as pesticide

2,2,3,3,3-pentafluoropropylamine

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	04RX
Molecular formula	C3H4NF5
Molecular weight	149.06
label	2,2,3,3,3-pentafluoropropylamine, 2,2,3,3,3-pentafluoropropylamine, 2,2,3,3,3-PENTAFLUOROPROPYLAMINE, 2,2,3,3,3-PENTAFLUOROPROPAN-1-AMINE, RARECHEM AL BW 0453, 1-Propanamine, 2,2,3,3,3-pentafluoro-, 2,2,3,3,3-Pentafluoropropylamine 97%, 2,2,3,3,3-Pentafluoropropylamine97%, 2,2,3,3,3-Pentafluoro-1-propanamine, 2,2,3,3,3-Pentafluo

Numbering system

CAS number:422-03-7

MDL number:MFCD00068714

EINECS number:207-010-6

RTECS number:None

BRN number:1743135

PubChem number:24859373

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.4

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 49

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.297

Flash Point (ºC): 49-50

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:20.23

2、 Molar volume（m³/mol)：109.0

3、 Isotonic specific volume (90.2K):218.2

4、 Surface tension（dyne/cm)：16.0

5、 Polarizability(10^-24cm³）：8.02

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 94.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Ellagic acid hydrate

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	051C
Molecular formula	C14H6O8
Molecular weight	302.19
label	2,3,7,8-tetrahydroxy(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 4,4′,5,5′,6,6′-Hexahydroxydiphenic acid 2,6,2′,6′-dilactone, Digallolactone;, food antioxidants

Numbering system

CAS number:476-66-4

MDL number:MFCD00149494

EINECS number:207-508-3

RTECS number:DJ2620000

BRN number:7549

PubChem ID:None

Physical property data

1. Character: milky white crystal

2. Density (g/ m³, 25/4℃): 1.667

3. Melting point ( ºC): 35

4. Solubility: Slightly soluble in water and ethanol. Soluble in alkaline aqueous solution and organic solvents such as benzene and ethyl acetate

Toxicological data

Reproductive Toxicity: Mouse DOSE Subcutaneous TDLo: Female after 16 days of pregnancy: 1208 mg/kg SEX/DURATION, abortion, specific developmental abnormalities – blood and lymphatic system (including spleen, bone marrow)

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 66.59

2. Molar volume (cm³/mol): 146.8

3. Isotonic specific volume (90.2K ): 507.5

4. Surface tension (dyne/cm): 142.6

5. Polarizability (10^-24cm³): 26.39

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 8

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 127

6. Topological molecular polar surface area 134

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 475

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications. It will not decompose and avoid contact with oxides.

Storage method

Seal and store in a ventilated, dry place to avoid contact with other oxides.

Synthesis method

Mainly extracted from plants, it is abundant in gallnuts produced by Javanese sumac, water chestnut fruits, terminalia fruits, and eucalyptus globulus leaves. The raw materials are usually defatted. and then leached with alkaline aqueous solution orPure ellagic acid can be obtained by leaching with ethanol, then removing water-soluble proteins and gliadins, and then using enzymes to decompose and remove sugar ligands.

Purpose

1. Used in medicine and cosmetics as an antioxidant, with anti-cancer and virus-inhibiting effects.

2.Ellagic acid has anti-cancer/anti-mutation properties, has an inhibitory effect on human immunodeficiency virus, and is effective against a variety of bacteria and viruses. Inhibitory effect, antihypertensive and sedative effects.

Palmityl palmitate

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	05K1
Molecular formula	C32H64O2
Molecular weight	480.85
label	Cetyl palmitate, Palmitic acid,cetyl ester, Cetyl palmitate, Hexadecanyl palmitate

Numbering system

CAS number:540-10-3

MDL number:MFCD00053739

EINECS number:208-736-6

RTECS number:RT4750000

BRN number:1805188

PubChem ID:None

Physical property data

1. Properties: Pearly white translucent fat-like substance. Virtually odorless.

2. Density (g/cm³, 20/4℃): 0.989

3. Relative steam density (g/cm³, air=1): 0.938~0.944 4. Melting point (ºC): 54

5. Boiling point (ºC, normal pressure): 360

6. Boiling point (ºC, 8kPa): Undetermined

7. Refractive index _(n⁷⁰_D): 1.4398

8. Flash point (ºC): 269.8

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 55.1ºC): Undetermined

13. Heat of combustion (KJ/mol) : Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol /water) logarithmic value of the distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V) : Undetermined

19. Solubility: Soluble in boiling ethanol, ether, chloroform, carbon disulfide and oils, slightly soluble in petroleum ether, insoluble in water and cold ethanol.

Toxicological data

1. Skin/eye irritation data: Standard Draize test rabbit direct contact with skin: 500mg/24HREACTION SEVERITY: Mild;

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 152.07

2. Molar volume (cm³/mol): 560.2

3. Isotonic specific volume (90.2K ): 1329.9

4. Surface tension (dyne/cm): 31.7

5. Polarizability (10^-24cm³): 60.28

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 15.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 30

5. Number of tautomers: None

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 34

8. Surface charge: 0

9. Complexity: 379

10. Number of isotope atoms: 0

11. Determine the atomic configuration Number of centers: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain Number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Use and store according to specifications. It will not decompose and avoid contact with oxides.

2. Exist in tobacco leaves and smoke.

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None yet

Purpose

The base of the ointment. Egg yolk or almond oil emulsion. Make soap and mineral candles.

3-(Trifluoromethylthio)aniline

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	04HM
Molecular formula	C7H6F3NS
Molecular weight	193.19
label	aromatic fluoride

Numbering system

CAS number:369-68-6

MDL number:MFCD00190130

EINECS number:206-722-4

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.342

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 221-224

Boiling point (ºC, 5.2kPa): Not available

Refractive index: 1.522

Flash Point (ºC): 103

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 43.37

2. Molar volume (m³/mol）：140.0

3. isotonic specific volume (90.2K):347.7

4. Surface Tension (dyne/cm):38.0

5. Polarizability（10^-24cm³ ): 17.19

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 51.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 148

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

angelic acid

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	05TJ
Molecular formula	C5H8O2
Molecular weight	100.12
label	Yititaprolite, 2-Methyl-2-butenoic acid, Angelica acid, Angelica acid, cis-2,3-dimethacrylic acid, cis-2-methylbutenoic acid, 2-Methylisocrotonic acid, Medicine

Numbering system

CAS number:565-63-9

MDL number:MFCD00002654

EINECS number:209-284-2

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: Colorless monoclinic, rod-shaped, needle-shaped or flake crystals. Has a spicy smell. Can sublime and evaporate with water vapor.

2. Density ( g/mL,25/4℃):0.983

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point ( ºC): 45

5. Boiling point ( ºC,Normal pressure):185

6. Boiling point ( ºC,5.2kPa): Undetermined

7. Refractive index: 1.4434

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not OK

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturation vapor pressure (kPa,60ºC): Undetermined

13. heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Oil and water (octanol/Water) partition coefficient pair Value: Undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Not OK

19. Solubility:Easily soluble in hot water, soluble in ethanol and ether, slightly soluble in cold water. Boiling its aqueous solution for a long time can cause isomerization to form tiglic acid (Tigic acid), the reaction speed is accelerated in the presence of trace amounts of bromine and sunlight, or in the presence of strong acids or strong bases.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 26.67

2. Molar volume (m³/mol):99.1

3. isotonic specific volume (90.2K):236.2

4. Surface Tension (dyne/cm):32.2

5. Polarizability（10^-24cm³):10.57

Compute chemical data

1. Hydrophobic parameters Calculate reference value (XlogP）：1

2. Hydrogen Bonding Number of donors: 1

3. Hydrogen Bonding Number of receptors: 2

4. Rotatable Number of chemical bonds: 1

5. Topological molecules Polar surface area (TPSA）：37.3

6. Heavy atoms Quantity: 7

7. Surface charge ：0

8. Complexity ：103

9. Isotope atomic number:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of atomic stereocenters:0

12. Determine the number of stereocenters of chemical bonds:1

13. Uncertain number of chemical bond stereocenters:0

14. Number of covalent bond units: 1

Properties and stability

Storage method

This product should be sealed and stored in a dry and dark place.

Synthesis method

By ethyl chloride , triphenylphosphine and pyruvic acid are synthesized by Wittig reaction, or acetaldehyde, α-Ethyl bromopropionate and zinc are used as raw materials and synthesized by Leformatsky reaction.

Purpose

Organic synthesis. Edible spices.

Rhodamine B alkaline

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	05A9
Molecular formula	C28H30N2O3
Molecular weight	442.56
label	Solvent Red 49

Numbering system

CAS number:509-34-2

MDL number:MFCD00066967

EINECS number:208-096-8

RTECS number:None

BRN number:None

PubChem number:24854024

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,Air=1 ): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive index: Undetermined

8. Flash Point (ºF): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient for water: undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Undetermined

Toxicological data

None yet

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

None yet

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 55.6

7. Number of heavy atoms: 33

8. Surface charge: 0

9. Complexity: 805

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Soluble in water and ethanol, it appears blue-red with strong fluorescence, slightly soluble in acetone, and easily soluble in ethylene glycol ether. In In concentrated sulfuric acid, it appears yellowish-brown with strong green fluorescence. After dilution, it turns bright red, and then turns blue-red and orange. Its aqueous solution will produce a rose-red flocculent precipitate when sodium hydroxide is added and heated.

Storage method

Stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

With 2-hydroxy-N,N-Diethylaniline and phthalic anhydride As raw materials, the two are condensed in the presence of sulfuric acid, and treated with alkali dissolution and acid dissolution to obtain the product. After filtering and drying, the finished product is obtained.

Purpose

Oil-soluble red BN Coloring with grease, candles, rubber, plastics and clear lacquers.

rose acid

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	067V
Molecular formula	C19H14O3
Molecular weight	290.32
label	rosy acid, rose acid, Aurin, C.I. 43800, Anti-inflammatory and antibacterial

Numbering system

CAS number:603-45-2

MDL number:MFCD00001624

EINECS number:210-041-8

RTECS number:None

BRN number:2055205

PubChem ID:None

Physical property data

Physical property data: 1. Appearance: white amorphous powder (methanol) 2. Melting point (℃): 273–275

Toxicological data

None

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 84.45

2. Molar volume (cm³/mol): 220.6

3. Isotonic specific volume (90.2K): 619.4

4. Surface tension (dyne/cm): 62.1

5. Polarizability (10^-24cm³): 33.48

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.9

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 6

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 457

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Basic properties

Maximum absorption wavelength: 534.6, 479.5nm. Irritating

Storage method

2. Storage

Sealed and stored

Synthesis method

3. Introduction to the production method

It is produced by heating a mixture of phenol, oxalic acid and sulfuric acid.

Purpose

IV. Uses

Acid-base indicator, PH6.8 (yellow) ~ 8.0 (red). A qualitative reagent for carbon dioxide in beverage water, it can also be used to distinguish human milk from cow’s milk. Dye intermediates.

p-Toluenesulfonyl-L-phenylalanine chloromethyl ketone

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	048L
Molecular formula	C17H18ClNO3S
Molecular weight	351.85
label	L-1,4′-methylsulfonyl-2-phenylethyl chloromethyl ketone, N-TOSYL-L-PHENYLALANINE CHLOROMETHYL KETONE, N-TOSYL-PHE-CHLOROMETHYLKETONE, N-TOSYLAMIDE PHENETHYL CHLOROMETHYLKETONE, N-ALPHA-TOSYL-PHE CHLOROMETHYL KETONE, N-ALPHA-P-TOSYL-L-PHENYLALANINE CHLOROMETHYIKETONE, (S)-1-CHLORO-3-TOSYLAMIDO-4-PHENYL-2-BUTANONE, (S)

Numbering system

CAS number:329-30-6

MDL number:None

EINECS number:206-954-6

RTECS number:XT5613500

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 106-108

Boiling point (ºC, normal pressure):Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Solubility:Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 92.00

2. Molar volume (m³/mol）：275.4

3. isotonic specific volume (90.2K):725.9

4. Surface Tension ( dyne/cm):48.2

5. Polarizability（10^-24cm³): 36.47

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.6

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: 3

6. Topological molecule polar surface area 71.6

7. Number of heavy atoms: 23

8. Surface charge: 0

9. Complexity: 475

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Store at -20℃.

Synthesis method

None

Purpose

None

12-tricosanone

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05K0
Molecular formula	C23H46O
Molecular weight	338.61
label	Diundecyl ketone, Myrcone, Undecyl ketone, Laurene

Numbering system

CAS number:540-09-0

MDL number:MFCD00026562

EINECS number:208-735-0

RTECS number:YD0805000

BRN number:1789685

PubChem ID:None

Physical property data

1. Character: white solid

2. Density (g/ cm³, 25/4℃): 0.8086

3. Relative steam Density (g/cm³, air=1): Undetermined

4. Melting point (ºC): 70.2

5. Boiling point (ºC, normal Pressure): Undetermined

6. Boiling point (ºC, 3mm/Hg): 215～230

7. Refractive index _(n⁸⁰_D): 1.4283

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturation Vapor pressure (kPa, 55.1ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit ( %, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in benzene, ether, chloroform.

Toxicological data

Acute toxicity: Mouse intraperitoneal LD50: 56mg/kg, no details except lethal dose

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 108.63

2. Molar volume (cm³/mol): 405.3

3. Isotonic specific volume (90.2K ): 952.2

4. Surface tension (dyne/cm): 30.4

5. Polarizability (10^-24cm³): 43.06

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 10.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 20

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7.HeavyNumber of atoms: 24

8. Surface charge: 0

9. Complexity: 222

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Use and store according to specifications. It will not decompose and avoid contact with oxides.

2. Exist in smoke.

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Preparation method:

In a 3L reaction bottle equipped with a stirrer, thermometer, reflux condenser and dropping funnel, add 1250mL of anhydrous ether and laurel Take 153g (0.7mol) of acid chloride (2), cool it in an ice-water bath, slowly add 70.7g (0.7mol) of triethylamine dropwise while stirring, and finish the addition in about 10 minutes. After the addition is complete, the reaction is continued to stir for 1 hour. Slowly raise to room temperature and stir the reaction for 12 to 24 hours (TLC monitoring). Add 125 mL (2%) of dilute sulfuric acid, separate the aqueous layer (triethylamine sulfate), recover the ether in the organic layer, add 500 mL (2%) of potassium hydroxide solution, and heat in a water bath for 1 hour. Cool, filter, squeeze out as much water as possible from the wax, dissolve it in a hot mixture of 400 mL acetone and 400 mL methanol, filter while hot, cool the filtrate with ice water, filter, wash the filter cake with cold methanol, and dry to obtain the product ^① (1) 55～65g, yield 46%～55%. The pure product can be obtained by recrystallizing from acetone. Note: ① Di-n-pentanone can be synthesized using a similar method, with a yield of 60% to 71.5%. ^[1]

Purpose

Used in organic synthesis.