CAS 503-74-2|3-Methylbutanoic acid
| Common Name | 3-Methylbutanoic acid | ||
|---|---|---|---|
| CAS Number | 503-74-2 | Molecular Weight | 102.132 |
| Density | 1.0±0.1 g/cm3 | Boiling Point | 175.3±8.0 °C at 760 mmHg |
| Molecular Formula | C5H10O2 | Melting Point | -35 °C |
| MSDS | ChineseUSA | Flash Point | 70.6±0.0 °C |
| Symbol | GHS05 | Signal Word | Danger |
Names
| Name | isovaleric acid |
|---|---|
| Synonym | More Synonyms |
3-Methylbutanoic acid BiologicalActivity
| Description | 3-Methylbutanoic acid is a natural fatty acid and known to effect on neonatal death and possible Jamaican vomiting sickness in human. |
|---|---|
| Related Catalog | Natural Products >>Acids and AldehydesResearch Areas >>Metabolic Disease |
| Target | Human Endogenous Metabolite |
| References | [1]. Ackman RG, et al. Birthweights in the Faroe Islands: possible role of isovaleric acid. J Intern Med. 1989 Feb;225(2):73-5. |
Chemical & Physical Properties
| Density | 1.0±0.1 g/cm3 |
|---|---|
| Boiling Point | 175.3±8.0 °C at 760 mmHg |
| Melting Point | -35 °C |
| Molecular Formula | C5H10O2 |
| Molecular Weight | 102.132 |
| Flash Point | 70.6±0.0 °C |
| Exact Mass | 102.068077 |
| PSA | 37.30000 |
| LogP | 1.13 |
| Vapour Pressure | 0.6±0.7 mmHg at 25°C |
| Index of Refraction | 1.418 |
| InChIKey | GWYFCOCPABKNJV-UHFFFAOYSA-N |
| SMILES | CC(C)CC(=O)O |
| Water Solubility | 25 g/L (20 ºC) |
Toxicological Information
CHEMICAL IDENTIFICATION |
ACUTE TOXICITY DATA - TYPE OF TEST :
- Open irritation test
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 1/31/1972
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,841,1979
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration into the eye
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 1/31/1972 ** ACUTE TOXICITY DATA **
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 2 mL/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 1/31/1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1120 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 18,141,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 310 uL/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 1/31/1972 *** REVIEWS *** TOXICOLOGY REVIEW AMIHAB AMA Archives of Industrial Health. (Chicago, IL) V.11-21, 1955-60. For publisher information, see AEHLAU. Volume(issue)/page/year: 21,100,1960 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84451 No. of Facilities: 35 (estimated) No. of Industries: 2 No. of Occupations: 2 No. of Employees: 69 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 84451 No. of Facilities: 148 (estimated) No. of Industries: 4 No. of Occupations: 16 No. of Employees: 6695 (estimated) No. of Female Employees: 1037 (estimated)
Safety Information
| Symbol | GHS05 |
|---|---|
| Signal Word | Danger |
| Hazard Statements | H314 |
| Precautionary Statements | P280-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338 |
| Personal Protective Equipment | Faceshields;full-face respirator (US);Gloves;Goggles;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter |
| Hazard Codes | C:Corrosive;T:Toxic; |
| Risk Phrases | R22;R24;R34 |
| Safety Phrases | S26-S36/37/39-S45-S38-S28A |
| RIDADR | UN 3265 8/PG 2 |
| WGK Germany | 1 |
| RTECS | NY1400000 |
| Packaging Group | III |
| Hazard Class | 6.1 |
| HS Code | 2915600000 |
Customs
| HS Code | 2915900090 |
|---|---|
| Summary | 2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0% |
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Synonyms
| Butanoic acid, 3-methyl- |
| 1,1-DIMETHYLPROPYL 3-METHYLBUTANOATE |
| Butanoic acid,3-methyl-,1,1-dimethylpropyl ester |
| Isovaleric acid |
| MFCD00002726 |
| isobutanoic acid |
| 3-Methylbutanoic acid |
| iso-valeric acid |
| 3-Methyl-n-butyric acid |
| tert-Amyl isovalerate |
| β-methylbutyric acid |
| 3-methyl butyric acid |
| 2-Isovalerylamino-naphthalin |
| Isovaleriansaeure-tert-pentylester |
| 3-Methylbutyric Acid |
| EINECS 207-975-3 |
| QV1Y1&1 |
| tert-Pentyl alcohol,isovalerate |
| 3-Methylbutanoic acid,3-Methylbutyric acid |
| 3-methyl-butanoic acid,1,1-dimethylpropyl ester |
| i-butanoic acid |
