Structural formula

Business number	02CE
Molecular formula	C6H12O2
Molecular weight	116.16
label	a-methylpentanoic acid, Methylpropyl acetate, 2-Methylpentanoic acid, a-Methylvaleric acid, Methylpropylacetic acid, acidic solvent

• 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:97-61-0

MDL number:MFCD00002671

EINECS number:202-594-9

RTECS number:YV7700000

BRN number:1720655

PubChem number:24901311

Physical property data

1. Characteristics: It solidifies like ice at room temperature, and becomes a colorless liquid above room temperature. Strong pungent spicy smell.
2. Density (g/mL, 20℃): 0.931
3. Relative density (20℃, 4℃): 0.9230
4. Melting point (ºC): -85
5. Boiling point (ºC, normal pressure): 195.6~197
6. Refractive index at normal temperature (n²⁰): 1.4136
7. Refractive index _(n²⁰_D): 1.414
8. Flash point (ºC): 91
9. Ratio Optical rotation (º): Not determined
10. Autoignition point or ignition temperature (ºC): 378
11. Vapor pressure (mmHg,ºC): Not determined
12. Saturated 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): 63
18. li>
19. Lower explosion limit (%, V/V): 1.3
20. Solubility: soluble in water and ethanol, miscible with some essential oils.

Toxicological data

1. Skin/eye irritation: Start irritation test: rabbit skin contact, 500mgREACTION SEVERITY, mild reaction; Standard Dresser test: rabbit skin contact, 500mg/24HREACTION SEVERITY, moderate reaction; 2. Acute toxicity: Rat oral LD50 :2040mg/kg; Rabbit skin contact LD50: 2500mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 31.36

2. Molar volume (cm³/mol): 122.5

3. Isotonic specific volume (90.2K ): 290.0

4. Surface tension (dyne/cm): 31.3

5. Polarizability (10-24cm3): 12.43

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: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 78.6

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

1. Avoid contact with oxides and alkali.

2. Exist in flue-cured tobacco leaves, oriental tobacco leaves, and mainstream smoke.

3. Naturally found in guava, pepper, and black tea.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants and strong alkali, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Tobacco: OR, 44, 49; FC, 40; prepared by catalytic hydrogenation of 2-methylvaleraldehyde or by reaction of 2-chloropentane with sodium and carbon dioxide under pressure.

Purpose

1. Used in baked goods, frozen dairy products, and puddings.

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