Introduction：Basic information about 4-Methyloctanoic acid CAS 54947-74-9, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
4-Methyloctanoic acid Basic information
| Product Name: | 4-Methyloctanoic acid |
| Synonyms: | (R,S)-(+/-)-4-METHYLOCTANOIC ACID;4-methyl-octanoicaci;4-METHYLCAPRYLIC ACID;(+/-)-4-METHYLOCTANOIC ACID;4-METHYLOCTANOIC ACID;Octanoic acid, 4-methyl-;(4S)-4-methyloctanoate;FEMA 3575 |
| CAS: | 54947-74-9 |
| MF: | C9H18O2 |
| MW: | 158.24 |
| EINECS: | 259-404-2 |
| Product Categories: | acid Flavor;Alphabetical Listings;Flavors and Fragrances;M-N;API intermediates |
| Mol File: | 54947-74-9.mol |
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4-Methyloctanoic acid Chemical Properties
| Melting point | -29.5°C (estimate) |
| Boiling point | 149 °C22 mm Hg(lit.) |
| density | 0.91 g/mL at 25 °C(lit.) |
| FEMA | 3575 | 4-METHYLOCTANOIC ACID |
| refractive index | n20/D 1.433(lit.) |
| Fp | >230 °F |
| storage temp. | Sealed in dry,Room Temperature |
| solubility | Chloroform (Slightly), DMSO (Sparingly), Ethyl Acetate (Slightly) |
| pka | 4.78±0.10(Predicted) |
| form | clear liquid |
| color | Colorless to Light yellow to Light orange |
| Odor | at 10.00 % in propylene glycol. fatty waxy musty plastic dairy creamy milk |
| Odor Type | fatty |
| biological source | synthetic |
| JECFA Number | 271 |
| BRN | 1755426 |
| Major Application | flavors and fragrances |
| InChI | 1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11) |
| InChIKey | LEGGANXCVQPIAI-UHFFFAOYSA-N |
| SMILES | CCCCC(C)CCC(O)=O |
| LogP | 3.25 |
| CAS DataBase Reference | 54947-74-9(CAS DataBase Reference) |
| NIST Chemistry Reference | 4-Methyloctanoic acid(54947-74-9) |
| EPA Substance Registry System | 4-Methyloctanoic acid (54947-74-9) |
Safety Information
| Hazard Codes | C,Xi,Xn |
| Risk Statements | 34-36/37/38-21/22 |
| Safety Statements | 26-36/37/39-45 |
| RIDADR | UN 3265 8/PG 3 |
| WGK Germany | 1 |
| TSCA | TSCA listed |
| HS Code | 2915 90 70 |
| HazardClass | 8 |
| PackingGroup | III |
| Storage Class | 8A - Combustible corrosive hazardous materials |
| Hazard Classifications | Eye Dam. 1
Skin Corr. 1B |
4-Methyloctanoic acid Usage And Synthesis
| Description | 4-Methyloctanoic acid, also known as Hircinoic Acid, presents as a colorless to pale-yellow oil. It is slightly soluble in chloroform, DMSO and ethyl acetate. Store in a tightly closed container in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. This substance is stable under recommended storage conditions. 4-Methyloctanoic Acid is incompatible with strong oxidizing agents as well as strong bases. This chemical causes severe skin burns and eye damage. |
| Chemical Properties | 4-Methyloctanoic acid has a fatty, musty, plastic odor. This compound is also reported to have a goat, costus, muttonodor |
| Physical properties | 4-Methyloctanoic acid is one of the acids mainly responsible for the so-called "soo" odour of mutton. The analogue 4-Ethyloctanoic acid (found in Virginia tobacco and Costus root oil) also has a related goaty odor; this analog has the lowest threshold of all the fatty acids at 1.8 ppb. 4-Methyloctanoic acid is used in flavours for cheese, meat, tobacco and (possibly) fish. Normal use levels in finished consumer product: up to 3 ppm. |
| Occurrence | Reported found in cooked mutton fat, raw and cooked mutton, lamb, and blue, cheddar, parmesan, provoloneand romano cheeses |
| Uses | Hircinoic Acid, can be used as flavors and fragrance additive. It is also a building block use din sythesis of various chemical compounds such as, rac-Mono-(4-methyloctanyl)-phthalate (M566530). |
| Definition | ChEBI: 4-methyl-octanoic acid is a medium-chain fatty acid. |
| Aroma threshold values | Aroma characteristics at 1.0% in PG: waxy, fatty, meaty, reheated beef-like with a slightly lactonic cheesynuance |
| Taste threshold values | Taste characteristics at 10 ppm: fatty, waxy, creamy and lactonic with a satiating fatty mouthfeel and metallic nuances. |
| General Description | 4-Methyloctanoic acid is a branched fatty acid commonly used in the flavor and fragrance industries. This compound gives sweaty and goaty flavors to the mutton meat and goat′s milk cheese, respectively. |
| Biochem/physiol Actions | Taste at 10 ppm |
4-Methyloctanoic acid Preparation Products And Raw materials
| Raw materials | 1-Hexanol, 2-methylene--->Propanedioic acid, 2-(2-methylhexyl)-, 1,3-diethyl ester-->2-METHYL-1-HEXANOL-->ETHYL 4-METHYLOCTANOATE-->1-BROMO-2-METHYLHEXANE-->2-methylenehexanal-->2-methylhexanoic acid-->Carbon dioxide-->Hexanal |
| Preparation Products | BUTYLFORMAMIDE-->2,5-diMethylheptanoic acid |
