4-Methyloctanoic acid
FEMA 3575 · HIRCINOIC ACID · 4-METHYLCAPRYLIC ACID · (4S)-4-methyloctanoate · 4-Methyl-n-octanoic Acid · (±)-4-Methyloctanoic acid · (-)-Rosiridin · FEMA NUMBER 3575
Identifikatoren & physikalische Daten
| CAS No. | 54947-74-9 |
|---|---|
| Summenformel | C9H18O2 |
| Durchschnittliche Molmasse | 158,24 g/mol |
| Monoisotopische Masse | 158,13067982 g/mol |
| SMILES | CCCCC(C)CCC(=O)O |
| InChIKey | LEGGANXCVQPIAI-UHFFFAOYSA-N |
| PubChem CID | 62089 |
| ChEBI | CHEBI:179879 |
| EC No. | 259-404-2 |
| DTXSID | DTXSID70866453 |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 110 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102] |
| SpringerMaterials Properties | Density |
| Duftstoffe | Fragrance Ingredient (4-Methyloctanoic acid) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.900-0.908 (20 °C/20 °C)0.91 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | (in ethanol)Chloroform (Slightly), DMSO (Sparingly), Ethyl Acetate (Slightly) |
| Siedepunkt | 149 °C (22 mmHg)149 °C22 mm Hg(lit.) |
| Brechungsindex | 1.433-1.440n20/D 1.433(lit.) |
| Physical Description | clear, colourless liquid with a goat, costus, mutton odour |
| Schmelzpunkt | -29.5°C (estimate) |
| FEMA | 3575 | 4-METHYLOCTANOIC ACID |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 4.78±0.10(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow to Light orange |
| Geruch | at 10.00 % in propylene glycol. fatty waxy musty plastic dairy creamy milk |
| Geruchsart | fatty |
| Biologische Quelle | synthetic |
| JECFA Number | 271 |
| BRN | 1755426 |
| Hauptanwendungen | 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 (Verteilungskoeffizient) | 3.25 |
| CAS Datenbank | 54947-74-9(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Methyloctanoic acid(54947-74-9) |
| EPA chemische Informationen | 4-Methyloctanoic acid (54947-74-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.1% (2 of 1470) of reports.DangerH314 (99.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1470 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Octanoic acid, 4-methyl-Regulation (EC) No 1831/2003 (amended)Octanoic acid, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Skin Corr. 1A (99.9%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3265 8/PG 3 |
| Zollcode | 2915 90 70 |
| R-Sätze (R) | 34-36/37/38-21/22 |
| Gefahrensymbole | C,Xi,Xn |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Beschreibung
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.
Occurrence
Reported found in cooked mutton fat, raw and cooked mutton, lamb, and blue, cheddar, parmesan, provolone and romano cheeses