Valencene

HCID 9855795CAS 4630-07-3

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1
InChIKey: QEBNYNLSCGVZOH-NFAWXSAZSA-N
Summenformel: C15H24
Durchschnittliche Molmasse: 204,35 g/mol
Monoisotopische Masse: 204,18780077

Überblick

(+)-valencene is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound.

Namen und Bezeichner

Bevorzugter Name: Valencene
IUPAC: (3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

Namen und Synonyme

Valencene(+)-Valencene4630-07-3Valencen(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthaleneDTXSID8047052FEMA No. 344396H21P91IGDTXCID6027052CHEBI:61700NSC-1489694Betah,5alpha-eremophila-1(10),11-diene

Weitere Namen anzeigen

Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1R,7R,8aS)-Naphthalene, 1,2,3,5,6,7,8,8A-octahydro-1,8A-dimethyl-7-(1-methylethenyl)-, (1R-(1alpha,7beta,8aalpha))-RefChem:901568225-047-6Valencene (Standard)MFCD00075884Valencene (Technical Grade)ent-7betaH-eremophila-10(1),11-diene

Datenbank-Bezeichner

CAS: 4630-07-3
PubChem CID: 9855795
DTXSID: DTXSID8047052
ChEMBL: CHEMBL3186909
ChEBI: CHEBI:61700
UNII: 96H21P91IG
EC Number: 225-047-6
Nikkaji: J12.786H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,2
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 297

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesOptical coefficient

FragrancesFragrance Ingredient (Valencene) -> IFRA transparency List

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

Density0.914-0.919

Flavoring AgentsEU Flavoring substances

Solubility · 2 Einträge

Insoluble in water; soluble in oils

Insoluble (in ethanol)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1685) of reports.

Danger

H304 (98.5%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

P301+P316, P331, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1685 reports by companies from 9 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, [1R-(1.alpha.,7.beta.,8a.alpha.)]-

Regulation (EC) No 1831/2003 (amended)

Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1R,7R,8aS)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAsp. Tox. 1 (98.5%)