基本情報
- CAS
511-59-1- 標準SMILES
C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=C(C)C- InChIKey
PGBNIHXXFQBCPU-ILXRZTDVSA-N- 分子式
- C15H24
- 平均分子量
- 204.35 g/mol
- 単同位体質量
- 204.18780077
概要
(-)-beta-santalene is a sesquiterpene and carbobicyclic compound that is bicyclo[2.2.1]heptane in which the hydrogens at position 3 are substituted by a methylidene group, while the 2-exo- and 2-endo- hydrogens are subsitituted by 2-methylpent-2-en-5-yl and methyl groups, respectively (the 1S,2R,4R enantiomer). It has a role as a plant metabolite. It is a sesquiterpene, a polycyclic olefin, a bridged compound and a carbobicyclic compound.
名称と識別子
- 優先名称
- beta-Santalene
- IUPAC
- (1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane
名称と別名
BETA-SANTALENE(-)-beta-Santalene(-)-.beta.-Santalene(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptaneCHEBI:10440DTXSID60883412RG725C564C(1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptane(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane.beta.-SantaleneEINECS 208-130-1(1S,2R,4R)-2-METHYL-3-METHYLENE-2-(4-METHYL-3-PENTEN-1-YL)BICYCLO(2.2.1)HEPTANE
名称をさらに表示
Bicyclo(2.2.1)heptane, 2-methyl-3-methylene-2-(4-methyl-3-penten-1-yl)-, (1S,2R,4R)-Bicyclo(2.2.1)heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S,2R,4R)-Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4-methyl-3-penten-1-yl)-, (1S,2R,4R)-Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S,2R,4R)-Bicyclo(2.2.1)heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S-exo)-(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo(2.2.1)heptane(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo(2.2.1)heptane(1S-exo)-2-Methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo(2.2.1)heptane
データベース識別子
- CAS
511-59-1- PubChem CID
- 10889018
- DTXSID
DTXSID60883412- ChEBI
CHEBI:10440- UNII
- RG725C564C
- EC Number
- 208-130-1
- Nikkaji
- J14.009K
物性
構造計算による物性
- XLogP
- 5.3
- 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
- 3
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 293
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory InformationChemical: Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S-exo)-
Hazard Classes and CategoriesNot Classified
化学と産業
用途と製造
General Manufacturing InformationBicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4-methyl-3-penten-1-yl)-, (1S,2R,4R)-: INACTIVE
関連反応
1 件
化合物ノート
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