2-Methylpentanoic acid

2-methylpentanoic acid structural formula

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

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

Characteristics: It solidifies like ice at room temperature, and becomes a colorless liquid above room temperature. Strong pungent spicy smell.
Density (g/mL, 20℃): 0.931
Relative density (20℃, 4℃): 0.9230
Melting point (ºC): -85
Boiling point (ºC, normal pressure): 195.6~197
Refractive index at normal temperature (n²⁰): 1.4136
Refractive index _(n²⁰_D): 1.414
Flash point (ºC): 91
Ratio Optical rotation (º): Not determined
Autoignition point or ignition temperature (ºC): 378
Vapor pressure (mmHg,ºC): Not determined
Saturated vapor pressure (kPa, ºC): Undetermined
Heat of combustion (KJ/mol): Undetermined
Critical temperature (ºC): Undetermined
Critical pressure (KPa): Undetermined
Log value of oil-water (octanol/water) partition coefficient: Undetermined
Explosion upper limit (%, V/V): 63
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Lower explosion limit (%, V/V): 1.3
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.