Valencene

HCID 9855795CAS 4630-07-3

기본 정보

표준 SMILES: C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1
InChIKey: QEBNYNLSCGVZOH-NFAWXSAZSA-N
분자식: C15H24
평균 분자량: 204.35 g/mol
단동위원소 질량: 204.18780077

개요

(+)-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.

이름 및 식별자

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

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 5.2
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 297

실험 및 물리화학적 성질

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 · 2건

Insoluble in water; soluble in oils

Insoluble (in ethanol)

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 3건

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%)