4-Trimethyl-2-pentene

2,3,4-Trimethyl-2-pentene

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	05TN
Molecular formula	C8H16
Molecular weight	112.21
label	2,3,4-Trimethylpent-2-ene, 2,3,4-Trimethyl-pent-2-ene, linear compound

Numbering system

CAS number:565-77-5

MDL number:MFCD00059214

EINECS number:None

RTECS number:None

BRN number:1732093

PubChem number:24865354

Physical property data

1. Physical property data

1. Melting point (ºC): -113

2. Boiling point (ºC,Normal pressure):116°(lit.)

3. Refractive index:n20/D 1.548(lit.)

4. Flashpoint (ºC):65 °F

5. Density:0.743 g/mL at 25 °C(lit.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 38.81

2. Molar volume (m³/mol): 154.1

3. isotonic specific volume (90.2K):327.3

4. Surface Tension (dyne/cm):20.3

5. Polarizability（10^-24cm³):15.38

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 92.6

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

Storage method

None

Synthesis method

None

Purpose

None

2,4,4-Trimethyl-2-pentene 2,4,4-Trimethyl-2-pentene

Published by BDMAEE on 2024-01-26 | Permalink

Structural formula

Business number	02V7
Molecular formula	C8H16
Molecular weight	112.21
label	diisobutylene, β-Diisobutylene, (CH3)3CCH=C(CH3)2

Numbering system

CAS number:107-40-4

MDL number:MFCD00008902

EINECS number:203-488-5

RTECS number:None

BRN number:1719492

PubChem number:24889687

Physical property data

1. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5329.84

2. Density (g/mL, 25℃): 0.72

3. Relative vapor density (g/mL, air=1): >1

4. Melting point (ºC): -106

5. Boiling point ( ºC, normal pressure): 104

6. Solubility parameter (J·cm^-3)^0.5: 14.980

7. Refractive index (_D²⁰): 1.416

8. van der Waals area (cm²·mol^-1): 1.229×10¹⁰

9. van der Waals volume (cm³·mol^{– 1}): 85.160

10. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -104.89

11. Vapor pressure (mmHg, 37.7ºC): 83

12. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -5292.34

13. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -142.38

14. Liquid phase standard entropy (J·mol^-1·K^-1): 311.7

15. Liquid phase standard free energy of formation (kJ·mol^-1): 89.81

16. Liquid phase standard hot melt (J·mol^-1·K^-1): 239.7

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

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 38.97

2. Molar volume (cm³/mol): 154.0

3. Isotonic specific volume (90.2K ): 328.9

4. Surface tension (dyne/cm): 20.7

5. Polarizability (10-24cm3): 15.45

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 87.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain atomic stereocenterNumber of stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

Used for preparing spices