基本情報
- CAS
68129-81-7- 標準SMILES
CC1=CC(O)CC(C)C2CC(=C(C)C)CC12- InChIKey
INIOTLARNNSXAE-UHFFFAOYSA-N- 分子式
- C15H24O
- 平均分子量
- 220.35 g/mol
- 単同位体質量
- 220.18271539
概要
Vetiverol is a sesquiterpenoid.
名称と識別子
- 優先名称
- Vetiverol
- IUPAC
- 4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol
- 現地名
- 1,2,3,3a,4,5,6,8a-オクタヒドロ-4,8-ジメチル-2-(1-メチルエチリデン)アズレン-6-オール
- 英語名
- VETIVEROL
- 分子式
- C15H24O
- 分子量
- 220.35
名称と別名
Vetyvenol627QG30491FEMA NO. 4217RefChem:194157DTXSID301053243201-949-5268-578-9933-023-868129-81-7LignoliaVetiverolVetivol
名称をさらに表示
1,2,3,3a,4,5,6,8a-オクタヒドロ-4,8-ジメチル-2-(1-メチルエチリデン)アズレン-6-オール1,2,3,3a,4,5,6,8a-Octahydro-2-isopropyliden-4,8-dimethylazulen-6-ol1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethylazulen-6-ol1H-3A,6-METHANOAZULENE-3-METHANOL, OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-6-azuleno1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-6-Azulenol1,2,3,3a,4,5,6,8a-Octahydro-4,8-dimethyl-2-(1-methylethylidene)azulen-6-ol
89-88-34,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-4,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-olVetiverol (natural)UNII-627QG30491EINECS 201-949-5VETIVEROL [FHFI]
データベース識別子
物性
構造計算による物性
- XLogP
- 3
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 333
実験および物理化学的性質
Fragrances
Fragrance Ingredient (1,2,3,3a,4,5,6,8a-Octahydro-4,8-dimethyl-2-(1-methylethylidene)-6-azulenol) -> IFRA transparency List
Fragrance Ingredient (Vetiverol) -> IFRA transparency List
Food AdditivesUse unspecified -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble to insoluble in water
Soluble (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionAmber solid; Sweet balsamic aroma
物理化学的性質
- 沸点
- 322.2 · 322.2±31.0 °C(Predicted)
- 比重(密度)
- 0.964 · 0.964±0.06 g/cm3(Predicted)
- FEMA
- 4217 · 4217 | VETIVEROL
- 酸解離定数(Pka)
- 14.46 · 14.46±0.60(Predicted)
- 臭い (Odor)
- 100 %で。スイートバルサム · 100.00%で。スイートバルサム ウッディルート サンダルウッド
- においのタイプ
- 木質の
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 308 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-
Chemical: Vetiverol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Vetiverol: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-: ACTIVE
サプライヤー2 社
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