1-Methyl-4-(2-methyloxiranyl)-7-oxabicyclo[4.1.0]heptane

Published by BDMAEE on 2024-05-11 | Permalink

1-methyl-4-(2-methyloxiranyl)-7-oxo Heterobicyclo[4.1.0]heptane structural formula

Structural formula

Business number	02AC
Molecular formula	C10H16O2
Molecular weight	168.24
label	terpene dioxide, dipentene dioxide, 1,2:8,9-Diepoxylimonene, 1,2:8,9-Diepoxylimonene

Numbering system

CAS number:96-08-2

MDL number:None

EINECS number:202-475-1

RTECS number:None

BRN number:107989

PubChem ID:None

Physical property data

1. Properties: colorless liquid with a slight menthol-like odor.

2. Density (g/mL, 20℃): 1.03

3. Relative vapor density (g/mL, air=1): 7.40

4. Melting point (ºC): <60

5. Boiling point (ºC, normal pressure): 242

6. Boiling point (ºC, 43mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 100.4

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, 20ºC) : 0.0027

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: Slightly soluble in water, soluble in methanol, benzene, carbon tetrachloride, etc.

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 10mg/24H, severity of reaction: moderate.

2. Acute toxicity: Rat oral LD50: 5630mg/kg; Rat inhalation LC50: 60mg/m³/1H; Rat intraperitoneal LD50: 400mg/ kg; mouse LD50 by intramuscular injection: 600mg/kg; rabbit skin contact LD50: 1770μL/kg;

3. Chronic toxicity/carcinogenicity

Mouse TDLo: 6700mg /kg;

Ecological data

This substance is harmful to the environment, and special attention should be paid to atmospheric pollution.

Molecular structure data

1. Molar refractive index: 45.42

2. Molar volume (cm³/mol): 147.3

3. Isotonic specific volume (90.2K ): 390.5

4. Surface tension (dyne/cm): 49.3

5. Polarizability (10-24cm3): 18.00

Computational ChemistryData

1. Hydrophobic parameter calculation reference value (XlogP): 1.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 25.1

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 228

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 4

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants and acids.

2. Found in tobacco leaves.

3. It has carcinogenic activity.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and acids, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Purpose

Used as epoxy resin diluent, intermediate for preparing alkyd resin, plasticizer, lubricant additive and chemical intermediate.