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| CAS No.: | 142-62-1 |
|---|---|
| Name: | Caproic acid |
| Article Data: | 710 |
| Molecular Structure: | |
|
|
|
| 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: |
 C, Xi
|
| Risk Codes: | 34-21 |
| Safety: | 26-36/37/39-45-25 |
| Transport Information: | UN 2829 8/PG 3 |
| PSA: | 37.30000 |
| LogP: | 1.65130 |
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| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With ozone In dichloromethane at -78℃; | 99% |
- 83306-55-2
potassium salt of 6-bromohexanoic acid
- 142-62-1
hexanoic acid
| Conditions | Yield |
|---|---|
| With air; triethyl borane; bis{4-[2-(2-methoxyethoxy)ethoxy]phenyl}silane In tetrahydrofuran; water at 20℃; for 4h; Reduction; | 99% |
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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With aq. HCl | A 99% B n/a |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With P(p-CH3OC6H4)3; palladium diacetate In tetrahydrofuran; water at 60℃; for 16h; | A 98% B n/a |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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, |