Structural formula

Business number	02C5
Molecular formula	C12H18O2
Molecular weight	194.27
label	2-Methyl-5-(2-propenyl)-2-cyclohexen-1-ol acetate, 2-methyl-5-(2-propenyl)-2-cyclohexenyl-1-ol acetate, artificial flavors

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:97-42-7

MDL number:MFCD00001559

EINECS number:202-580-2

RTECS number:OS8500000

BRN number:2330666

PubChem number:24900950

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 0.972

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 115-116

6. Boiling point (ºC, 0.10mmHg): 77-79

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20.2ºC): Not determined

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

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24H.

2. Acute toxicity: Rat oral LD50 and rabbit skin LD50 values ​​are >5g/kg.

3. One day after applying the product on rabbit skin under closed conditions, erythema lasting for one day was observed. If a 4% concentration petroleum jelly preparation is used in a closed skin contact test on humans, no irritation will be observed after two days. The same dose has been tested to the maximum extent on humans and there is no allergic reaction.

Ecological data

None

Molecular structure data

Molecular property data:

1. Molar refractive index: 56.59

2. Molar volume (cm³/mol): 201.0

3. etc. Zhangratong (90.2K): 471.8

4. Surface tension (dyne/cm): 30.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 22.43

ComputationalLearn data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 276

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

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

Colorless oily liquid.

It has a refreshing and sweet floral fragrance, with a refreshing feeling and a permeable aroma. Like propionate, it has been widely used more than 60 years ago In the formulas of various flavors.

Storage method

Store in a cool and ventilated place.

Synthesis method

Carve alcohol obtained by oxidation of limonene or reduction of carvone is obtained by acetylation.

Purpose

The ester structure has a softer aroma than carvone, and also has an herbal aroma, so it can be used in candies, chewing gums, baked goods, cold drinks, etc., and can be used as spearmint in daily chemical essences. It is used as a modifier, synergist, and harmonizer for fragrance, mint, and certain floral fragrances.

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