CAS 3796-70-1 Geranylacetone (HCID 1549778)

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Grundinformationen

CAS: 3796-70-1
Standard-SMILES: CC(=O)CC/C=C(\C)CCC=C(C)C
InChIKey: HNZUNIKWNYHEJJ-FMIVXFBMSA-N
Summenformel: C13H22O
Durchschnittliche Molmasse: 194,31 g/mol
Monoisotopische Masse: 194,16706532

Überblick

Geranyl acetone is a monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including Nelumbo nucifera. It has a role as a volatile oil component, a flavouring agent, a fragrance and a plant metabolite. It contains a geranyl group.

Namen und Bezeichner

Bevorzugter Name: Geranylacetone
IUPAC: (5E)-6,10-dimethylundeca-5,9-dien-2-one

Namen und Synonyme

GeranylacetoneGeranyl acetone3796-70-1(5E)-6,10-dimethylundeca-5,9-dien-2-one689-67-8trans-Geranylacetone(E)-6,10-Dimethylundeca-5,9-dien-2-oneDihydropseudoionone(E)-6,10-Dimethyl-5,9-undecadien-2-one5,9-Undecadien-2-one, 6,10-dimethyl-6,10-Dimethyl-5,9-undecadien-2-onecis,trans-Geranylacetone

Weitere Namen anzeigen

FEMA No. 3542(E)-geranylacetone5,9-Undecadien-2-one, 6,10-dimethyl-, (E)-(E/Z)-GeranylacetoneE-geranyl acetone5,9-Undecadien-2-one, 6,10-dimethyl-, (5E)-SCHEMBL1128556,10-Dimethyl-5(E),9-undecadien-2-one

Datenbank-Bezeichner

CAS: 3796-70-1、68228-05-7、689-67-8
PubChem CID: 1549778
DTXSID: DTXSID4052053
ChEBI: CHEBI:67206
UNII: 9B7RY79U9Z
EC Number: 223-269-8
Nikkaji: J24.231D、J35.918A

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP: 3,7
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 6
Schwere Atome: 14
Formalladung: 0
Komplexität: 230

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]

Fragrances · 2 Einträge

Fragrance Ingredient (6,10-Dimethyl-5,9-undecadien-2-one) -> IFRA transparency List

Fragrance

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

Flavoring AgentsEU Flavoring substances

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 415 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.