4-Methylvaleric acid CAS 646-07-1
Introduction：Basic information about 4-Methylvaleric acid CAS 646-07-1, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
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 |
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 | n |
| Fp | 207 °F |
| storage temp. | Store below +30°C. |
| solubility | Chloroform (Sparingly), Methanol (Slightly) |
| pka | 4.84(at 18℃) |
| form | Liquid |
| color | Clear colorless to slightly yellow |
| Specific Gravity | 0.923 |
| Odor | at 1.00 % in propylene glycol. pungent cheese |
| Odor Threshold | 0.0004ppm |
| Odor Type | cheesy |
| biological source | synthetic |
| Water Solubility | INSOLUBLE |
| JECFA Number | 264 |
| BRN | 1741912 |
| Stability: | Stable. Incompatible with strong bases, strong oxidizing agents. |
| Major Application | flavors and fragrances |
| InChI | 1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| InChIKey | FGKJLKRYENPLQH-UHFFFAOYSA-N |
| SMILES | CC(C)CCC(O)=O |
| 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 | TSCA listed |
| HazardClass | 8 |
| PackingGroup | III |
| HS Code | 29159080 |
| Storage Class | 8A - Combustible corrosive hazardous materials |
| Hazard Classifications | Eye Dam. 1 Skin Corr. 1B |
| Description | 4-Methylpentanoic acid has an unpleasant sour and penetratingodor. |
| Chemical Properties | 4-Methylpentanoic acid has an unpleasant, sour, penetrating odor. |
| Chemical Properties | slightly brown liquid |
| 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 bonitoand mussels |
| 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. |
| Uses | Intermediate for plasticizers, pharmaceuticalsand perfumes. |
| Application | 4-Methylvaleric acid, although identified in Nature, has found very little, if any, use in perfumes or flavors. It is mentioned mainly for the sake of completing the monographs on Methylpentanoic acids. |
| 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
| Raw materials | CARBON MONOXIDE-->3-Methyl-1-butene |
| Preparation Products | 14-METHYLPENTADECANOIC ACID-->alfa-Bromoisovalericacid-->2,2-Dimethylbutyric acid-->(S)-2-AMINOMETHYL-4-METHYL-PENTANOIC ACID-->ETHYL 4-METHYLVALERATE-->2-AMINO-5-METHYLHEXANE-->4-METHYLPENTANOIC ANHYDRIDE-->4-methyl-1-(piperidin-1-yl)pentan-1-one-->1,3,4-Thiadiazol-2-amine, 5-(3-methylbutyl)--->2-ethyl-4-Methylpentanoic acid |
