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Methylheptanoat
FEMA 2705 · METHYL HEPTOATE · METHYL HEPTYLATE · METHYL ENANTHATE · Methyloenanthate · HEPTANOIC METHYL · METHYL HEPTANOATE · methyln-heptylate
Identifikatoren & physikalische Daten
| CAS No. | 106-73-0 |
|---|---|
| Summenformel | C8H16O2 |
| Durchschnittliche Molmasse | 144,21 g/mol |
| Monoisotopische Masse | 144,11502975 g/mol |
| SMILES | CCCCCCC(=O)OC |
| InChIKey | XNCNNDVCAUWAIT-UHFFFAOYSA-N |
| PubChem CID | 7826 |
| ChEBI | CHEBI:88620 |
| EC No. | 203-428-8 |
| DTXSID | DTXSID3059345 |
| Lokaler Name | Methylheptanoat |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 89,3 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| Solvents | Solvents -> Esters (<C12) |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Methyl heptanoate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.87115 (20 °C)0.87 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | soluble in organic solvents(in ethanol)Chloroform: solubleEthanol: solubleEthyl ether: soluble |
| Siedepunkt | 174.00 °C. @ 760.00 mm Hg173.8 °C172-173 °C(lit.) |
| Schmelzpunkt | -55.8 °C-56°C |
| Dampfdruck | 1.56 [mmHg] |
| Brechungsindex | 1.4114-1.41334n20/D 1.411(lit.) |
| FEMA | 2705 | METHYL HEPTANOATE |
| Flammpunkt | 127 °F |
| Lagerbedingungen | room temp |
| Aggregatzustand | Liquid |
| Farbe | Colorless to Light yellow |
| Geruch | at 100.00 %. sweet fruit green orris waxy floral berry |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| Spezifische Wärmekapazität | Cp(liquid): 1.98 J/(g·K), at 25℃ |
| JECFA Number | 167 |
| BRN | 1747147 |
| Henry-Konstante | 1.8×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004) |
| Dielektrizitätskonstante | 4.3600000000000003 |
| Hauptanwendungen | cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3 |
| InChIKey | XNCNNDVCAUWAIT-UHFFFAOYSA-N |
| SMILES | CCCCCCC(=O)OC |
| LogP (Verteilungskoeffizient) | 2.83 |
| CAS Datenbank | 106-73-0(CAS DataBase Reference) |
| NIST chemische Informationen | Heptanoic acid, methyl ester(106-73-0) |
| EPA chemische Informationen | Methyl heptanoate (106-73-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1450) of reports.WarningH226 (11.2%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1450 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Heptanoic acid, methyl esterHeptanoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Heptanoic acid, methyl ester: Environment tier I assessment |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (11.2%) |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3272 3/PG 3 |
| Zollcode | 2915 90 70 |
| RTECS-Nr. | MJ2297500 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 16-26-36 |
| Gefahrenklasse | 3.2Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Beschreibung
Methyl heptanoate has a strong, almost fruity, orris-like odor with a currant-like flavor. Methyl heptanoate may be prepared by treating heptanoic acid with methyl alcohol in the presence of HCL or H2SO4.
Occurrence
Reported found in cranberry, papaya, pineapple, blackberry, strawberry, peas, pepper, Parmesan cheese, hop oil, white wine, olive, starfruit, malt, Bourbon vanilla, mountain papaya, endive, nectarine, lanb’s lettuce, mussel, spineless monkey orange and rooibus tea (Aspalathus linearis)
Verwenden
Methyl heptanoate may be used as an external standard for the extraction and quantification of aroma compounds in stratch matrices using gas chromatography technique.
Herstellung & Synthese
synthetische
By treating heptanoic acid with methyl alcohol in the presence of HCl or H2SO4