Valencene

HCID 9855795
ノート反応

データを補完しています。通常は 1 分以内に完了します

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基本情報

CAS
4630-07-3
標準SMILES
C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1
InChIKey
QEBNYNLSCGVZOH-NFAWXSAZSA-N
分子式
C15H24
平均分子量
204.35 g/mol
単同位体質量
204.18780077

概要

(+)-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.

名称と識別子

優先名称
Valencene
IUPAC
(3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

名称と別名

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
名称をさらに表示
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

データベース識別子

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

物性

構造計算による物性補完中

XLogP
5.2
極性表面積
0 Ų
水素結合供与体数
0
水素結合受容体数
0
回転可能結合数
1
重原子数
15

実験および物理化学的性質

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 件

Insoluble in water; soluble in oils

Insoluble (in ethanol)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 3 件

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%)

化学と産業

用途と製造

Use Classification · 3 件

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationNaphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1R,7R,8aS)-: ACTIVE

関連反応

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化合物ノート

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