Ethyl-3-methylvalerat

Ethyl 3-methylpentanoate

HCID 560255CAS 5870-68-8

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Grundinformationen

Standard-SMILES: CCOC(=O)CC(C)CC
InChIKey: TXAWGHYFBQBVNK-UHFFFAOYSA-N
Summenformel: C8H16O2
Durchschnittliche Molmasse: 144,21 g/mol
Monoisotopische Masse: 144,11502975

Überblick

Ethyl 3-methylpentanoate is a fatty acid ester.

Namen und Bezeichner

Bevorzugter Name: Ethyl 3-methylpentanoate
IUPAC: ethyl 3-methylpentanoate
Lokaler Name: Ethyl-3-methylvalerat
Englischer Name: Ethyl 3-methylvalerate
Summenformel: C8H16O2
Molmasse: 144.21

Namen und Synonyme

Ethyl 3-methylpentanoateEthyl 3-methylvaleratePentanoic acid, 3-methyl-, ethyl esterEthyl beta-methylvalerateValeric acid, 3-methyl-, ethyl esterFEMA No. 3679UNII-0D51CRF76E0D51CRF76EEthyl .beta.-methylvalerateEINECS 227-524-43-Methylpentanoic acid, ethyl esterDTXSID00863637

Weitere Namen anzeigen

FEMA 3679FEMA NUMBER 3679Ethyl3-Methylvalerate>Ethyl 3-methylpentanonate3-methyl-pentanoicaciethylester

ETHYL 3-METHYLPENTANOATE [FHFI]RefChem:138712DTXCID60812227(+-)-ETHYL 3-METHYLPENTANOATE5807-68-8TXAWGHYFBQBVNK-UHFFFAOYSA-N5870-68-8MFCD00041390

Datenbank-Bezeichner

CAS: 5870-68-8
PubChem CID: 560255
DTXSID: DTXSID00863637
ChEBI: CHEBI:179931
UNII: 0D51CRF76E
EC Number: 227-524-4
Nikkaji: J101.334C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 10
Formalladung: 0
Komplexität: 99,4

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.866-0.873

Flavoring AgentsEU Flavoring substances

Solubility(in ethanol)

Boiling Point · 2 Einträge

155.00 to 156.00 °C. @ 760.00 mm Hg

159 °C

Physikochemische Eigenschaften

Siedepunkt: 158 · 158-159°C
Dichte: 0.87 · 0.87
Brechungsindex: 1.407 · 1.4070
FEMA: 3679 · 3679 | ETHYL 3-METHYLPENTANOATE
Flammpunkt: 75 °C/50mm · 75°C/50mm
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
Geruch (Odor): 100 % · at 100.00 %. pineapple fruity
Geruchsart: fruity
JECFA Number: 215 · 215
LogP: 2.65 · 2.65
CAS Datenbank: 5870 · 5870-68-8(CAS DataBase Reference)
NIST chemische Informationen: 3 · Pentanoic acid, 3-methyl-, ethyl ester(5870-68-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 94 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Pentanoic acid, 3-methyl-, ethyl ester

Pentanoic acid, 3-methyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

ridadr: 3272
hs_code: 2915.90.5050
risk_code: 10
safety_code: 16
hazard_class: 3
packing_group: III

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

Use Classification · 2 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Anwendungen

OccurrenceReported found in cheese, melon, plumcot, cashew apple (Anacardium occidentale), palm fruit (Borassus aethiopium), custard apple (Annona atemoya) and Chinese quince.