2-Methylbutane-1-carboxylic acid
3-Methylpentanoic acid
CAS: 105-43-1
Molecular Formula: C6H12O2
2-Methylbutane-1-carboxylic acid - Names and Identifiers
| Name | 3-Methylpentanoic acid |
| Synonyms | FEMA 3437 FEMA No. 3437 FEMA NUMBER 3437 3-Methylvaleric acid 3-METHYLVALERIC ACID Butylacetic acid, sec- 3-METHYLPENTANOIC ACID 3-Methylpentanoic acid beta-Methylvaleric acid Valeric acid, 3-methyl- (3R)-3-methylpentanoate (3S)-3-methylpentanoate DL-3-Methylvaleric acid 3-Methyl pentanoic acid 3-METHYL-N-VALERIC ACID Pentanoic acid, 3-methyl- 3-METHYL-N-PENTANOIC ACID (3S)-3-methylpentanoic acid 2-Methylbutane-1-carboxylic acid 2-Methyl butane-1-carboxylic acid |
| CAS | 105-43-1 |
| EINECS | 203-297-7 |
| InChI | InChI=1/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1/t5-/m0/s1 |
| InChIKey | IGIDLTISMCAULB-UHFFFAOYSA-N |
2-Methylbutane-1-carboxylic acid - Physico-chemical Properties
| Molecular Formula | C6H12O2 |
| Molar Mass | 116.16 |
| Density | 0.93 g/mL at 25 °C (lit.) |
| Melting Point | -41 °C |
| Boling Point | 196-198 °C (lit.) |
| Flash Point | 185°F |
| JECFA Number | 262 |
| Water Solubility | insoluble |
| Vapor Presure | 0.147mmHg at 25°C |
| Appearance | clear liquid |
| Specific Gravity | 0.930 |
| Color | Colorless to Almost colorless |
| BRN | 1720696 |
| pKa | pK1:4.766 (25°C) |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | n20/D 1.416(lit.) |
| Physical and Chemical Properties | Colorless liquid, sour herbal odor, with a slight aroma of grass. Boiling point d-110 deg C (4000Pa);l-196~197 deg C;. Dl-197.5 deg C; Mixture boiling point 197~198 deg C. Relative density, d-(d420.5)0.9276;l-(d425)0.9230;dl-(d420)0.9262. Refractive index d-(nD20.5)1.4158;l-(nD25)1.4152;dl-(nD20)1.4159. Optical rotation d-[α]D20 8.5 ° (in ethanol);l-[α]D20-8.9 ° (in ethanol). Flash point 85. Natural products are present in cheese and the like. |
2-Methylbutane-1-carboxylic acid - Risk and Safety
| Hazard Symbols | C - Corrosive |
| Risk Codes | 34 - Causes burns |
| 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.) |
| UN IDs | UN 3265 8/PG 2 |
| WGK Germany | 3 |
| FLUKA BRAND F CODES | 13 |
| TSCA | T |
| HS Code | 29159080 |
| Hazard Note | Corrosive |
| Hazard Class | 8 |
| Packing Group | II |
2-Methylbutane-1-carboxylic acid - Reference Information
| FEMA | 3437 | 3-METHYLPENTANOIC ACID |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| content analysis | determined by gas chromatography (GT-10-4) using a non-polar column method. |
| toxicity | GRAS(FEMA). |
| usage limit | FEMA(mg/kg): soft drinks, cold drinks, jelly, pudding, 2.0; Candy, baked goods, 5.0. |
| Use | GB 2760-1996 specifies temporary use of food flavors. used in organic synthesis. |
| production method | 200g of potassium hydroxide was dissolved in of water, stirred and heated, 200g of diethyl SEC-butyl malonate was added dropwise, and the saponification reaction was exothermic, the reaction solution was refluxed smoothly for 2H. Then, the mixture was diluted with 200ml of water, and the saponified ethanol was distilled off. After cooling the remaining reaction product, 320g of concentrated sulfuric acid and 450ml of water were added and refluxed for 3H. The distilled organic acid was fractionated and purified to obtain 66-69g of 3-methylpentanoic acid in a yield of 62%-65%. prepared from diethyl SEC-butyl malonate. |
Last Update：2024-04-10 22:29:15
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