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142-62-1

Basic Information
CAS No.: 142-62-1
Name: Caproic acid
Article Data: 710
Molecular Structure:
Molecular Structure of 142-62-1 (Caproic acid)
Formula: C6H12O2
Molecular Weight: 116.16
Synonyms: n-Caproic acid (Hexanoic acid);Hexanoic Acid , Natural;FEMA No. 2559;Hexanoic Acid Natural;n-Hexanoic acid;1-Hexanoic acid;n-Hexoic acid;Hexanoate;n-Caproic acid;Hexanoic acid Caproic acid;Butylacetic acid;Pentiformic acid;1-Pentanecarboxylic acid;Pentylformic acid;Capronic acid;
EINECS: 205-550-7
Density: 0.95 g/cm3
Melting Point: -4 °C
Boiling Point: 204.6 °C at 760 mmHg
Flash Point: 90.3 °C
Solubility: 1.1 g/100 mL (20 °C) in water
Appearance: colourless liquid
Hazard Symbols: CorrosiveC,IrritantXi
Risk Codes: 34-21
Safety: 26-36/37/39-45-25
Transport Information: UN 2829 8/PG 3
PSA: 37.30000
LogP: 1.65130
Synthetic route
66-25-1

hexanal

142-62-1

hexanoic acid

Conditions
ConditionsYield
With N-hydroxyphthalimide; trans-Re(O)Cl2(OC(CH3)2C(CH3)2O)2P(Ph)3; oxygen In acetonitrile at 30℃; under 760.051 Torr; for 1.1h;100%
With diphenyl diselenide; dihydrogen peroxide In water at 20℃; for 3h; Green chemistry;99%
With N-hydroxyphthalimide; oxygen In acetonitrile at 30℃; for 3h; Schlenk technique;99%
111-27-3

hexan-1-ol

142-62-1

hexanoic acid

Conditions
ConditionsYield
With air; potassium carbonate In water at 66.84℃; for 24h;100%
With oxygen In water at 80℃; under 760.051 Torr; for 24h;99.3%
Stage #1: hexan-1-ol With gold on titanium oxide In water at 90℃; for 0.166667h; Inert atmosphere;
Stage #2: With dihydrogen peroxide In water at 90℃; for 1.08333h; Inert atmosphere; chemoselective reaction;
99%
63578-18-7

hexanoyltrimethylsilane

142-62-1

hexanoic acid

Conditions
ConditionsYield
With ozone In dichloromethane at -78℃;99%
83306-55-2

potassium salt of 6-bromohexanoic acid

142-62-1

hexanoic acid

Conditions
ConditionsYield
With air; triethyl borane; bis{4-[2-(2-methoxyethoxy)ethoxy]phenyl}silane In tetrahydrofuran; water at 20℃; for 4h; Reduction;99%
caprolactam; 6-aminocaproic acid; 6-aminocaproic amide; nylon-6-oligomers; water; mixture of

caprolactam; 6-aminocaproic acid; 6-aminocaproic amide; nylon-6-oligomers; water; mixture of

A

105-60-2

caprolactam

B

626-97-1

pentamide

C

1577-22-6

5-hexenoic acid

D

142-62-1

hexanoic acid

E

109-52-4

valeric acid

Conditions
ConditionsYield
at 300℃; under 9000.9 Torr; for 5h;A 99%
B n/a
C n/a
D n/a
E n/a
Stage #1: caprolactam; 6-aminocaproic acid; 6-aminocaproic amide; nylon-6-oligomers; water; mixture of at 220℃; under 5250.53 - 52505.3 Torr; for 0.5h;
Stage #2: at 300℃; under 9000.9 - 90009 Torr; for 5h;
A 99%
B n/a
C n/a
D n/a
E n/a
177481-68-4

Sb(C6H5)4(OOC(CH2)4CH3)

A

19638-17-6, 16894-68-1

tetraphenylantimony(V) chloride

B

142-62-1

hexanoic acid

Conditions
ConditionsYield
With aq. HClA 99%
B n/a
616-05-7

2-bromohexanoic acid

142-62-1

hexanoic acid

Conditions
ConditionsYield
With water; zinc In acetonitrile at 25℃; for 3.5h; Sealed tube; Inert atmosphere;98%
With water; zinc In acetonitrile at 80℃; for 4h; Inert atmosphere; Sealed tube;98%
In n-heptane at 200℃;44%
With N-ethyl-N,N-diisopropylamine In ethyl acetate; 1,2-dichloro-benzene
2051-49-2

n-hexanoic anhydride

16419-60-6

2-Methylphenylboronic acid

A

35028-08-1

1-(o-tolyl)hexan-1-one

B

142-62-1

hexanoic acid

Conditions
ConditionsYield
With P(p-CH3OC6H4)3; palladium diacetate In tetrahydrofuran; water at 60℃; for 16h;A 98%
B n/a
628-73-9

hexanenitrile

142-62-1

hexanoic acid

Conditions
ConditionsYield
enzyme from Synechocystis sp. PCC 6803 In phosphate buffer at 30℃; for 12h; pH=7.2;97%
With water; aluminum intercalated montmorillonite at 100℃; for 1h; Kinetics; microwave irradiation;40%
With sulfuric acid
16343-08-1

hexylboronic acid

142-62-1

hexanoic acid

Conditions
ConditionsYield
With chromium(VI) oxide In dichloromethane; acetic acid at 25℃; for 12h;97%
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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification:  8; Label: Corrosive

Specification

Hexanoic acid(CAS NO.142-62-1) is also named as 1-Hexanoic acid; 1-Pentanecarboxylic acid; BRN 0773837; Butylacetic acid; CCRIS 1347; Caproic acid; Capronic acid; Hexanoic acid (natural); Hexoic acid; Kyselina kapronova. Hexanoic acid (caproic acid), is the carboxylic acid derived from hexane with the general formula C5H11COOH.  Hexanoic acid is colourless liquid with an unpleasant odor.  It is a fatty acid found naturally in various animal fats and oils.

Physical properties about Hexanoic acid are: (1)ACD/LogP: 1.716; (2)ACD/LogD (pH 5.5): 0.92; (3)ACD/LogD (pH 7.4): -0.87; (4)ACD/BCF (pH 5.5): 1.90; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 32.80; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.428; (12)Molar Refractivity: 31.411 cm3; (13)Molar Volume: 122.202 cm3; (14)Polarizability: 12.452 10-24cm3; (15)Surface Tension: 32.8950004577637 dyne/cm; (16)Density: 0.951 g/cm3; (17)Flash Point: 90.311 °C; (18)Enthalpy of Vaporization: 46.605 kJ/mol; (19)Boiling Point: 204.619 °C at 760 mmHg; (20)Vapour Pressure: 0.158000007271767 mmHg at 25°C

Uses of Hexanoic acid: Hexanoic acid(CAS NO.142-62-1) is used as intermediates of liquid crystals. It is a basic organic materials can be used in the production of various types of products hexanoate. Hexanoic acid is also available for spices, thickeners lubricants, rubber processing aid, varnish drying agent.

When you are using Hexanoic acid, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Wear suitable protective clothing, gloves and eye/face protection;
3. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
4. Avoid contact with eyes;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8);
(2)InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N;
(3)SmilesC(CCCC)C(O)=O

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 5mL/kg (5mL/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 26, Pg. 269, 1944.
mouse LC50 inhalation 4100mg/m3/2H (4100mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 32, 1982.
mouse LD50 intraperitoneal 3180mg/kg (3180mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.
mouse LD50 intravenous 1725mg/kg (1725mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Acta Pharmacologica et Toxicologica. Vol. 18, Pg. 141, 1961.
mouse LD50 oral 5gm/kg (5000mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 32, 1982.
mouse LD50 subcutaneous 3180mg/kg (3180mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.
 
rabbit LD50 skin 630uL/kg (.63mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat LD50 oral 2050uL/kg (2.05mL/kg)   Union Carbide Data Sheet. Vol. 11/2/1971,