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5-Methylhexanoic acid
FEMA 3572 · Zinc01587816 · isoenanthicacid · soheptylic acid · FEMA NUMBER 3572 · isoheptylic acid · ISOHEPTANOIC ACID · ISOAMYLACETIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 1330-19-4 |
|---|---|
| Summenformel | C7H14O2 |
| Durchschnittliche Molmasse | 130,18 g/mol |
| Monoisotopische Masse | 130,09937969 g/mol |
| SMILES | CC(C)CCCC(=O)O |
| InChIKey | MHPUGCYGQWGLJL-UHFFFAOYSA-N |
| PubChem CID | 12344 |
| ChEMBL | CHEMBL3182412 |
| ChEBI | CHEBI:179997 |
| EC No. | 215-534-1 |
| DTXSID | DTXSID8044252 |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 86,9 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102] |
| SpringerMaterials Properties | Density |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.912 (24 °C)0,91 g/cm3 |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | soluble in watermiscible with fat(in ethanol)Slightly soluble in water. |
| Siedepunkt | 216 °C216°C |
| Schmelzpunkt | < -25 °C-55.77°C (estimate) |
| Brechungsindex | 1.4221.4220 |
| Physical Description | Liquidliquid with a cheese fermented odour |
| Collision Cross Section | 136.9 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID8044252] |
| FEMA | 3572 | 5-METHYLHEXANOIC ACID |
| Flammpunkt | >100°C |
| Aggregatzustand | liquid |
| pKa (Säurekonstante) | 4.78±0.10(Predicted) |
| Geruch | at 10.00 % in propylene glycol. fatty cheese oily fruity |
| Geruchsart | fatty |
| JECFA Number | 266 |
| InChI | 1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9) |
| InChIKey | MHPUGCYGQWGLJL-UHFFFAOYSA-N |
| SMILES | CC(C)CCCC(O)=O |
| LogP (Verteilungskoeffizient) | 2.19 |
| CAS Datenbank | 628-46-6(CAS DataBase Reference) |
| EPA chemische Informationen | Hexanoic acid, 5-methyl- (628-46-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.DangerH314 (12.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Hexanoic acid, 5-methyl-Chemical: Isoheptanoic acidPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Isoheptanoic acid: Does not have an individual approval but may be used under an appropriate group standardHexanoic acid, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Isoheptanoic acid: Human health tier I assessment |
| Hazard Classes and Categories | Skin Corr. 1B (12.5%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3265 |
| Zollcode | 2915907098 |
| RTECS-Nr. | MO8400900 |
| R-Sätze (R) | 34-41 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | 8Eye Dam. 1 |
| Verpackungsgruppe | II |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
5-Methylhexanoic acid has a fermented cheese odor.
Occurrence
Reported found in heated pork, strawberry, tea, mango and babaco fruit (Carica pentagona Heilborn)
Verwenden
Ion-exclusion chromatographic separations of C1-C6 aliphatic carboxylic acids on a sulfonated styrene-divinylbenzene co-polymer resin column, high sensitive conductimetric detection is achieved with 5-methylhexanoic acid as eluent.