4-Methylvaleric acid
4-methylvaleric acid
CAS: 646-07-1
Molecular Formula: C6H12O2
4-Methylvaleric acid - Names and Identifiers
| Name | 4-methylvaleric acid |
| Synonyms | 646-07-1 isohexoicacid Isocapronsαure Isohexoic acid ISOCAPROIC ACID 4-methylpentanoate isobutylaceticacid 4-Methylpentans?ure 4-methylvaleric acid 4-methyl-Valeric acid 4-Methylpentanoic acid 3-Methylenetanoic acid 4-methyl-n-valeric acid Pentanoic acid, 4-methyl- isohexanoicacid(mixedisomers) 4-Methylpentanoic acid Isohexanoic acid 4-Methylvaleric Acid (contains 3-Methylvaleric Acid) |
| CAS | 646-07-1 |
| EINECS | 211-464-0 |
| InChI | InChI=1/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 |
| InChIKey | FGKJLKRYENPLQH-UHFFFAOYSA-N |
4-Methylvaleric acid - Physico-chemical Properties
| Molecular Formula | C6H12O2 |
| Molar Mass | 116.16 |
| Density | 0.923 g/mL at 25 °C (lit.) |
| Melting Point | -35 °C |
| Boling Point | 199-201 °C (lit.) |
| Specific Rotation(α) | n20/D 1.414 (lit.) |
| Flash Point | 207°F |
| JECFA Number | 264 |
| Water Solubility | INSOLUBLE |
| Solubility | Slightly soluble in water, soluble in ethanol and ether. |
| Vapor Presure | 0.131mmHg at 25°C |
| Appearance | Liquid |
| Specific Gravity | 0.923 |
| Color | Clear colorless to slightly yellow |
| BRN | 1741912 |
| pKa | 4.84(at 18℃) |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Incompatible with strong bases, strong oxidizing agents. |
| Refractive Index | n20/D 1.414(lit.) |
| MDL | MFCD00002803 |
| Physical and Chemical Properties | Colorless to pale yellow liquid, sour and pungent. Boiling point 199~201 deg C. |
4-Methylvaleric acid - Risk and Safety
| Risk Codes | R21 - Harmful in contact with skin R38 - Irritating to the skin R34 - Causes burns |
| Safety Description | S36/37 - Wear suitable protective clothing and gloves. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S25 - Avoid contact with eyes. |
| UN IDs | UN 2810 6.1/PG 3 |
| WGK Germany | 3 |
| RTECS | NR2975000 |
| FLUKA BRAND F CODES | 13 |
| TSCA | T |
| HS Code | 29159080 |
| Hazard Class | 8 |
| Packing Group | III |
4-Methylvaleric acid - Reference
| Reference Show more | 1. [IF=2.63] Wan Mei-Yu et al."Comparative Study on Medicinal Natures (qi) of Black Ginseng, Red Ginseng, and Ginseng Leaves Based on Typical Deficiency-Heat Syndrome Rat Model."Evidence-based Complementary and Alternative Medicine. 2022;2022:5194987 |
4-Methylvaleric acid - Reference Information
| FEMA | 3463 | 4-METHYLPENTANOIC ACID |
| olfactory Threshold | 0.0004ppm |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| uses | 4-methylpentanoic acid is a widely used building material for the synthesis of various drugs and bioactive compounds, inhibitors and antagonists are included. It is involved in the synthesis of a new series of high-affinity, powerful antagonists of the CCR1 receptor. flavorant. |
| content analysis | accurately weigh about 2.0g of sample, and move it into a ML Erlenmeyer flask containing 75-ml of water, phenolphthalein test solution (TS-167) was added and titration was carried out with 0.5mol/L NaOH, corresponding to 0.5 mg of 4-methylvaleric acid per mL of 58.08 mol/L NaOH. |
| toxicity | GRAS(FEMA). |
| usage limit | FEMA(mg/kg): non-alcoholic beverages, frozen sweets (ice cream, etc, 10.0; Candy 2.0; Baked food, milk and dairy products, condiment, 40.0; Meat, meat sausage, soup, 20.0. |
| production method | from the reaction of isopentene and formaldehyde. From isopentene and carbon monoxide, hydrogen by UCC catalytic synthesis of pressure and then oxidized. |
Last Update：2024-04-09 15:16:52
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