| 4-Methylvaleric acid Basic information |
| Product Name: | 4-Methylvaleric acid |
| Synonyms: | isobutylaceticacid;Isocapronsαure;isohexanoicacid(mixedisomers);Isohexoic acid;isohexoicacid;4-Methylpentanoic acid Isohexanoic acid;4-Methylvaleric Acid (contains 3-Methylvaleric Acid);3-Methylenetanoic acid |
| CAS: | 646-07-1 |
| MF: | C6H12O2 |
| MW: | 116.16 |
| EINECS: | 211-464-0 |
| Product Categories: | |
| Mol File: | 646-07-1.mol |
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| 4-Methylvaleric acid Chemical Properties |
| Melting point | -35 °C |
| Boiling point | 199-201 °C (lit.) |
| density | 0.923 g/mL at 25 °C (lit.) |
| FEMA | 3463 | 4-METHYLPENTANOIC ACID |
| refractive index | n20/D 1.414(lit.) |
| Fp | 207 °F |
| storage temp. | Store below +30°C. |
| solubility | Chloroform (Sparingly), Methanol (Slightly) |
| pka | 4.84(at 18℃) |
| form | Liquid |
| Specific Gravity | 0.923 |
| color | Clear colorless to slightly yellow |
| Odor | at 1.00 % in propylene glycol. pungent cheese |
| Odor Type | cheesy |
| Odor Threshold | 0.0004ppm |
| Water Solubility | INSOLUBLE |
| JECFA Number | 264 |
| BRN | 1741912 |
| Stability: | Stable. Incompatible with strong bases, strong oxidizing agents. |
| InChIKey | FGKJLKRYENPLQH-UHFFFAOYSA-N |
| LogP | 1.66 |
| CAS DataBase Reference | 646-07-1(CAS DataBase Reference) |
| NIST Chemistry Reference | Pentanoic acid, 4-methyl-(646-07-1) |
| EPA Substance Registry System | Pentanoic acid, 4-methyl- (646-07-1) |
| Safety Information |
| Hazard Codes | Xn,C |
| Risk Statements | 21-38-34 |
| Safety Statements | 36/37-45-36/37/39-25 |
| RIDADR | UN 2810 6.1/PG 3 |
| WGK Germany | 3 |
| RTECS | NR2975000 |
| F | 13 |
| TSCA | T |
| HazardClass | 8 |
| PackingGroup | III |
| HS Code | 29159080 |
| Provider | Language |
|---|---|
| 4-Methylpentanoic acid | English |
| SigmaAldrich | English |
| ACROS | English |
| ALFA | English |
| 4-Methylvaleric acid Usage And Synthesis |
| Description | 4-Methylpentanoic acid has an unpleasant sour and penetrating odor. |
| Chemical Properties | slightly brown liquid |
| Chemical Properties | 4-Methylpentanoic acid has an unpleasant, sour, penetrating odor. |
| Occurrence | Reported found in apple, roasted barley, beef, prefermented bread, Camembert cheese, Emmenthal cheese, roasted cocoa beans, dry cured ham, hops, roasted pecans, rum, soybeans, black tea, wine, guava, papaya, strawberry fruit and jam, baked potato, bell pepper, tomato, many cheeses, fish, beef, mutton, hop oil, mushrooms, mango, rice, sake, malt, wort, dried bonito and mussels |
| Uses | Intermediate for plasticizers, pharmaceuticalsand perfumes. |
| Uses | 4-Methylvaleric acid has been used in asymmetric synthesis of (4S)-4-isopropyl-3-[(2?S)-2?,4?-dimethyl-valeryl)]-2-oxazolidinone. It is a versatile building block used in the synthesis of various pharmaceutical and biologically active compounds, including inhibitors and antagonists. It is involved in the synthesis of novel series of high affinity, functionally potent antagonists of the CCR1 receptor. |
| Uses | 4-Methylvaleric acid has been used in asymmetric synthesis of (4S)-4-isopropyl-3-[(2′S)-2′,4′-dimethyl-valeryl)]-2-oxazolidinone. |
| Definition | ChEBI: A methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol |
| Aroma threshold values | Detection: 810 ppb. |
| Synthesis Reference(s) | The Journal of Organic Chemistry, 40, p. 1844, 1975 DOI: 10.1021/jo00900a040 |
| General Description | Conductimetric detection of 4-methylvaleric acid on unfunctionized polymethacrylate resin (TSKgel G3000PWXL) columns has been reported. |
| 4-Methylvaleric acid Preparation Products And Raw materials |