N-CAPROIC ACID

N-CAPROIC ACID - Names and Identifiers

Name	Hexanoic acid
Synonyms	hexanoate Caproic acid Hexanoic acid N-CAPROIC ACID n-Caproic acid N-CAPRONIC ACID N-HEXANOIC ACID PENTYLFORMIC ACID RARECHEM AL BO 0183 Natural Hexanoic Acid PENTANE-1-CARBOXYLIC ACID N-caproic acid sigma grade CAPROIC ACID (HEXANOIC ACID) Hexanoic Acid (n-Caproic Acid, C6)
CAS	142-62-1
EINECS	205-550-7
InChI	InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1
InChIKey	FUZZWVXGSFPDMH-UHFFFAOYSA-N

N-CAPROIC ACID - Physico-chemical Properties

Molecular Formula	C6H12O2
Molar Mass	116.16
Density	0.927 g/mL at 25 °C (lit.)
Melting Point	-4 °C (lit.)
Boling Point	202-203 °C (lit.)
Flash Point	220°F
JECFA Number	93
Water Solubility	1.1 g/100 mL (20 ºC)
Solubility	water: slightly soluble1.082g/100g(lit.)
Vapor Presure	0.18 mm Hg ( 20 °C)
Vapor Density	4 (vs air)
Appearance	Liquid
Specific Gravity	0.929 (20/4℃)
Color	Clear colorless to light yellow
Merck	14,1759
BRN	773837
pKa	4.85(at 25℃)
PH	3.95(1 mM solution);3.43(10 mM solution);2.93(100 mM solution);
Storage Condition	Store below +30°C.
Stability	Stable. Incompatible with bases, reducing agents and oxidizing agents. Flammable.
Refractive Index	n20/D 1.4161(lit.)
Physical and Chemical Properties	Characteristics of colorless or light yellow oily liquid, sweat odor. melting point -3.4 ℃ boiling point 205 ℃ relative density 0.9274 refractive index 1.4170 solubility insoluble in water, soluble in ethanol and ether.
Use	Mainly used for the preparation of hexanoate as a flavor

N-CAPROIC ACID - Risk and Safety

Risk Codes	R34 - Causes burns R21 - Harmful in contact with skin R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
Safety Description	S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S25 - Avoid contact with eyes.
UN IDs	UN 2829 8/PG 3
WGK Germany	1
RTECS	MO5250000
FLUKA BRAND F CODES	13
TSCA	Yes
HS Code	29159000
Hazard Note	Irritant
Hazard Class	8
Packing Group	III
Toxicity	LD50 orally in rats: 3.0 g/kg (Smyth, Carpenter)

N-CAPROIC ACID - Upstream Downstream Industry

Raw Materials	Nitric acid 2-Octanol 2-Octanol
Downstream Products	ethyl caproate

N-CAPROIC ACID - Nature

Open Data Verified Data

colorless or light yellow transparent liquid with coconut oil odor. Soluble in ethanol, ether and other organic solvents, insoluble in water.

Last Update：2024-01-02 23:10:35

N-CAPROIC ACID - Preparation Method

Open Data Verified Data

The secondary octanol can be oxidized by nitric acid, washed, dried and distilled. Caproic acid is naturally present in coconut oil, strawberries, goat's milk, geranium leaves, camphor, etc., and can be obtained from coconut oil.

Last Update：2022-01-01 10:07:17

N-CAPROIC ACID - Use

Open Data Verified Data

caproic acid is a kind of edible flavor in China, which is used to mix all kinds of flavors and synthesize other food flavors as raw materials. Mainly used in cheese, cream and fruit essences. Dosage according to the normal production needs, generally in the seasoning 450mg/kg, Candy in 28mg/kg; Baked food in 22mg/kg; Cold drink in 4.3mg/kg.

Last Update：2022-01-01 10:07:17

N-CAPROIC ACID - Reference Information

FEMA	2559 \| HEXANOIC ACID
olfactory Threshold	0.0006ppm
LogP	1.92 at 25℃
NIST chemical information	information provided by: webbook.nist.gov (external link)
EPA chemical substance information	information provided by: ofmpeb.epa.gov (external link)
trait	oily liquid
properties	solubility: slightly soluble in water, soluble in ethanol.
Use	1. Caproic acid [is the food flavor permitted in our country, mainly used in cheese, cream and fruit flavor. Dosage according to the normal production needs, generally in the seasoning 450mg/kg; Candy in 28mg/kg; Baked food in 22mg/kg; Cold drink in 4.3mg/kg. A basic organic material that can be used to produce a variety of caproic acid ester products. It is used in medicine for the preparation of the drug. It can also be used as a thickener for spices, lubricating oil, rubber processing aids, varnish drying agents, etc. Caproic acid is a kind of edible flavor in China, which is used to mix all kinds of flavor and synthesize other food flavors as raw materials. Mainly used in cheese, cream and fruit essences. Dosage according to the normal production needs, generally in the seasoning 450mg/kg, Candy 28mg/kg; 22 In baked food, caproic acid is mainly used in the preparation of caproic acid ester as edible flavor caproic acid is the edible flavor permitted by Chinese regulations, which is mainly used in cheese, cream and fruit essence. Dosage according to the normal production needs, generally in the seasoning 450mg/kg; Candy in 28mg/kg; Baked food in 22mg/kg; Cold drink in 4.3mg/kg. GB 2760 96 provides for the permitted use of flavorants. Mainly used in the preparation of cheese, cream, rum and cream of hard candy flavor. A basic organic material that can be used to produce a variety of caproates. It is used in medicine for the preparation of the drug. It can also be used as a thickener for spices, lubricating oil, rubber processing aids, varnish drying agents, etc. gas chromatography standard, organic synthesis, manufacturing esters as artificial spices, manufacturing rubber, pseudo paint drying agent.
content analysis	accurately weigh about 2.0g of sample and Add 10ml of neutral ethanol to dissolve it. Phenolphthalein test solution (TS-167) was added 2 drops and titrated with 0.5 mol/L potassium hydroxide ethanol solution. Each ml of 0.5mol/L potassium hydroxide ethanol solution corresponds to 58.08mg of hexanoic acid (C6H12O2).
toxicity	LD503000mg/kg (rat, oral).
usage limit	FEMA(mg/kg): Soft drink 1.8; Cold drink 4.3; Candy 28; Baked goods 22, gum 1.5, condiment 450. Moderate limits (FDA § 172.515,2000).
production method	hexanoic acid can be isolated from coconut oil, and fermentation and chemical synthesis methods can also be used. The oxidation of the secondary octanol with nitric acid allows the preparation of the hexanoic acid. Secondary octanol oxidation of secondary octanol Dropwise into industrial nitric acid, temperature control at 50-55 ℃. After washing with water to obtain crude hexanoic acid, the crude hexanoic acid was dehydrated under normal pressure, and then distilled under reduced pressure. After continuing to remove water, the 158 ℃(8.0kPa) fraction was collected, which was known as hexanoic acid. Raw material consumption quota: 2-Octanol (80%)1800kg/t, nitric acid (97%)2500kg/t. 2. N-hexanol oxidation N-hexanol by air or oxygen oxidation of hexanoic acid. Capronitrile hydrolysis method caproic acid was produced by hydrolysis of caproic nitrile 4. N-hexanal oxidation N-hexanal oxidation to N-hexanoic acid. from coconut oil and lauric acid in fractionated. Butyric acid fermentation broth by-products, obtained by distillation. Derived from the oxidation of secondary octanol. caproic acid is naturally present in camphor, strawberry, coconut oil, geranium and goat's milk, and can be obtained from coconut oil by precision fractionation. It can be produced industrially by the oxidation of secondary octanol with nitric acid. In 50~55 deg C in the industrial nitric acid Dropwise into the secondary octanol, the temperature was raised to 100 deg C for 2H. The temperature was then lowered to 50 °c and the crude caproic acid was obtained by washing with water. After dehydration and drying with anhydrous calcium chloride, it was distilled under reduced pressure to collect a 158 ° C. (8.0kPa) fraction, I .e., hexanoic acid. CH3(CH2)5CH(OH)CH3 + HN03 → CH3(CH2)4COOH can also be starch or sugar as raw materials, the fermentation of hexanoic acid.
category	corrosive article
toxicity grade	low toxicity
Acute toxicity	oral-rat LD50: 1910 mg/kg; Oral-mouse LD50: 5000 mg/kg
stimulation data	Skin-rabbits 10 mg/24 h mild; eye-rabbit 0.75 mg severe
flammability hazard characteristics	flammability
storage and transportation characteristics	The warehouse is ventilated and dried at low temperature; Stored separately from oxidant and alkali
fire extinguishing agent	water mist, carbon dioxide, foam, dry powder
Occupational Standard	SEL 5 mg/m3
spontaneous combustion temperature	380°C
toxic substance data	information provided by: pubchem.ncbi.nlm.nih.gov (external link)