5-Methyl-3-hexen-2-one

HCID 5363140

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Grundinformationen

CAS: 1821-29-0
Standard-SMILES: CC(=O)/C=C/C(C)C
InChIKey: IYMKNYVCXUEFJE-SNAWJCMRSA-N
Summenformel: C7H12O
Durchschnittliche Molmasse: 112,17 g/mol
Monoisotopische Masse: 112,088815

Überblick

5-Methyl-3E-hexen-2-one is an enone.

Namen und Bezeichner

Bevorzugter Name: 5-Methyl-3-hexen-2-one
IUPAC: (E)-5-methylhex-3-en-2-one
Englischer Name: (E)-5-methylhex-3-en-2-one
Summenformel: C7H12O
Molmasse: 112.17

Namen und Synonyme

5-METHYL-3-HEXEN-2-ONE(E)-5-methylhex-3-en-2-one3-Hexen-2-one, 5-methyl-5166-53-0filbert hexenone5-Methyl-3E-hexen-2-one(3E)-5-methylhex-3-en-2-oneBRN 1720101EINECS 225-950-5AI3-221718L0NZD2EIQ(3E)-5-Methyl-3-hexen-2-one

Weitere Namen anzeigen

3-Hexen-2-one, 5-methyl-, (3E)-

3-Hexen-2-one, 5-Meisobutylidene acetone(E)-5-Methyl-3-hexen-2-oneUNII-8L0NZD2EIQ3-01-00-03005 (Beilstein Handbook Reference)3-Hexen-2-one, 5-methyl-, (E)-5-methyl-hex-3-en-2-one5-METHYL-3-HEXEN-2-ONE [FHFI]

Datenbank-Bezeichner

CAS: 1821-29-0、5166-53-0
PubChem CID: 5363140
DTXSID: DTXSID601310541
ChEBI: CHEBI:195655
UNII: 8L0NZD2EIQ
EC Number: 225-950-5
Nikkaji: J36.846F、J953.510A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 101

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.838-0.843

Flavoring AgentsEU Flavoring substances

Solubility · 2 Einträge

insoluble in water

Miscible at room temperature (in ethanol)

Physikochemische Eigenschaften

LogP: 1.441 · 1.441 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 303 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 3-Hexen-2-one, 5-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

3-Hexen-2-one, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; Harmful by ingestion; Toxic by skin absorption; [Alfa Aesar MSDS] See Mesityl oxide and 6-Methylhept-5-en-2-one.

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