Hexanoic Acid

Product Name:

Hexanoic acid

CAS:

142-62-1

MF:

C6H12O2

MW:

116.16

EINECS:

205-550-7

Mol File:

142-62-1.mol

Melting point 

−4 °C(lit.)

Boiling point 

202-203 °C(lit.)

density 

0.927 g/mL at 25 °C(lit.)

vapor density 

4 (vs air)

vapor pressure 

0.18 mm Hg ( 20 °C)

FEMA 

2559 | HEXANOIC ACID

refractive index 

n20/D 1.4161(lit.)

Fp 

220 °F

storage temp. 

Store below +30°C.

solubility 

water: slightly soluble1.082g/100g(lit.)

form 

Liquid

pka

4.85(at 25℃)

Specific Gravity

0.929 (20/4℃)

color 

Clear colorless to light yellow

PH

4 (1g/l, H2O, 20℃)

Odor Threshold

0.0006ppm

Water Solubility 

1.1 g/100 mL (20 ºC)

JECFA Number

93

Merck 

14,1759

BRN 

773837

Stability:

Stable. Incompatible with bases, reducing agents and oxidizing agents. Flammable.

InChIKey

FUZZWVXGSFPDMH-UHFFFAOYSA-N

CAS DataBase Reference

142-62-1(CAS DataBase Reference)

NIST Chemistry Reference

Hexanoic acid(142-62-1)

EPA Substance Registry System

Hexanoic acid (142-62-1)

Hazard Codes 

C,Xi

Risk Statements 

34-21-20/21/22

Safety Statements 

26-36/37/39-45-25

RIDADR 

UN 2829 8/PG 3

WGK Germany 

1

RTECS 

MO5250000

F 

13

Autoignition Temperature

380 °C

Hazard Note 

Irritant

TSCA 

Yes

HazardClass 

8

PackingGroup 

III

HS Code 

29159000

Hazardous Substances Data

142-62-1(Hazardous Substances Data)

Toxicity

LD50 orally in rats: 3.0 g/kg (Smyth, Carpenter)

Description

Hexanoic acid (also known as Caproci acid, general formula: C5H11COOH) belongs to a kind of saturated medium-chain fatty acid derived from hexane with an unpleasant odor. It is a colorless oily liquid naturally existing in various plant and animal fats and oils. One of its major applications is for the manufacturing of its esters for being artificial flavors. It is also important for the manufacturing of hexyl derivatives such as hexylphenols. Hexanoic acid belongs to medium chain triglycerides (MCT) that are widely used as a nutrition supplement that added to foods, drugs and cosmetics.

Chemical Properties

Hexanoic acid has an unpleasant odor reminiscent of copra oil and it exhibits an acrid taste. Hexanoic acid may be prepared by fractionation of the volatile fatty acids of coconut oil.

Chemical Properties

Hexanoic acid has a sickening, sweaty, rancid, sour, sharp, pungent, cheesy, fatty, unpleasant odor reminiscent of copra oil. It exhibits an acrid taste

Chemical Properties

colourless liquid

Uses

Intermediates of Liquid Crystals

Uses

manufacture of esters for artificial flavors, and of hexyl derivatives, especially hexylphenols, hexylresorcinol, etc.

Definition

ChEBI: A C6, straight-chain saturated fatty acid.

Preparation

By fractionation of the volatile fatty acids of coconut oil

Definition

An oily carboxylic acid found (as glycerides) in cow’s milk and some vegetable oils.

Aroma threshold values

Detection: 93 ppb to 10 ppm

General Description

A white crystalline solid or colorless to light yellow solution with an unpleasant odor. Insoluble to slightly soluble in water and less dense than water. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make perfumes.

Air & Water Reactions

Slightly water soluble.

Hazard

Strong irritant to tissue.

Health Hazard

Harmful if swallowed, inhaled, or absorbed through skin. Material is extremely destructive to tissue of mucous membranes and upper respiratory tract, eyes and skin. Inhalation may be fatal as a result of spasm, inflammation and edema of the larynx and bronchia, chemical pneumonitis and pulmonary edema. Symptoms of exposure may include burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea and vomiting.

Fire Hazard

Special Hazards of Combustion Products: Irritating vapor may be generated.

Purification Methods

Dry the acid with MgSO4 and fractionally distil it from CaSO4. [Beilstein 2 IV 917.]

Raw materials

Nitric acid-->Calcium chloride-->Lauric acid-->Coconut oil-->Hexyl alcohol-->Caproaldehyde-->DL-2-Octanol-->HEXANENITRILE

Preparation Products

2-Pentanone-->Hexyl alcohol-->Caproaldehyde-->Hexanoyl chloride-->1,2-Phenylenediacetic acid-->Allyl hexanoate-->Ethyl caproate-->Ethyl heptanoate-->4-Hexyl-1,3-benzenediol-->Bupivacaine-->Methyl hexanoate-->Amylamine-->PENTYL HEXANOATE-->Butyl hexanoate-->HEXANOIC ANHYDRIDE-->Cyclohexanehexanoic acid, 2-propenyl ester-->Isobutyl hexanoate-->FEMA 3403-->Ethyl1-butyl-2-piperidinecarbxylate-->Caproic acid propyl ester-->Isopentyl hexanoate-->HEXANAMIDE-->DL-2-Bromohexanoic acid