3,7-ジメチル-1-オクタノール
3,7-Dimethyl-1-octanol
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基本情報
- CAS
106-21-8- 標準SMILES
CC(C)CCCC(C)CCO- InChIKey
PRNCMAKCNVRZFX-UHFFFAOYSA-N- 分子式
- C10H22O
- 平均分子量
- 158.28 g/mol
- 単同位体質量
- 158.16706532
概要
(R)-Dihydrocitronellol is an aliphatic alcohol.
名称と識別子
- 優先名称
- 3,7-Dimethyl-1-octanol
- IUPAC
- 3,7-dimethyloctan-1-ol
- 現地名
- 3,7-ジメチル-1-オクタノール
- 英語名
- 3,7-Dimethyl-1-octanol
- 分子式
- C10H22O
- 分子量
- 158.28
名称と別名
3,7-Dimethyloctan-1-ol3,7-Dimethyl-1-octanol106-21-8TetrahydrogeraniolDihydrocitronellolGeraniol tetrahydride1-OCTANOL, 3,7-DIMETHYL-Dimethyl octanolGeraniol, perhydro-FEMA No. 2391DTXSID5044360DPY9K1927C
名称をさらに表示
3,7-ジメチル-1-オクタノール2,6-ジメチル-8-オクタノールジヒドロシトロネロールペラルゴール3,7-ジメチルオクチルアルコールペルヒドロゲラニオール3,7-ジメチルオクタン-1-オールゲラニオールテトラヒドリドテトラヒドロゲラニオールテトラヒドロゲラニオ-ルFEMA 23913,7-dimethyl-octan-1-olPeralgolNSC 18917
NSC-18917DTXCID3024360RefChem:587712203-374-5DimethyloctanolPelargolPerhydrogeraniol2,6-Dimethyl-8-octanol
データベース識別子
- CAS
106-21-8、1117-60-8、1333-49-9、68680-98-8- PubChem CID
- 7792
- DTXSID
DTXSID5044360- ChEMBL
CHEMBL3181881- ChEBI
CHEBI:195928- UNII
- DPY9K1927C
- EC Number
- 203-374-5、215-593-3
- Nikkaji
- J37.634E
物性
構造計算による物性補完中
- XLogP
- 3.6
- 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
- 6
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 78.9
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
FragrancesFragrance Ingredient (3,7-Dimethyl-1-octanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.826-0.842
Flavoring AgentsEU Flavoring substances
Solubility
soluble in most fixed oils and propylene glycol; insoluble in glycerol
1 ml in 3 ml 70% alcohol (in ethanol)
Boiling Point213 °C
Refractive Index1.435-1.445
Physical Description
Liquid
colourless liquid with a sweet, rose-like odour
物理化学的性質
- 融点
- -1.53 °C · -1.53°C (estimate)
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
This chemical does not meet GHS hazard criteria for 3.5% (63 of 1818) of reports.
Warning
H315 (96.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1818 reports by companies from 14 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: 1-Octanol, 3,7-dimethyl-
Chemical: 1-Octanol, dimethyl-
Regulation (EC) No 1831/2003 (amended)
1-Octanol, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Octanol, 3,7-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 25-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11720
Tetrahydrogeraniol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesSkin Irrit. 2 (96.5%)
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- RH0900000
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
U.S. Production2023: <75,000 lb
Consumer UsesFragrance
Industry UsesOther
Household ProductsInformation on 15 consumer products that contain Dihydrocitronellol in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
1-Octanol, 3,7-dimethyl-: ACTIVE
1-Octanol, dimethyl-: ACTIVE
応用分野
使用3,7-Dimethyl-1-octanol was employed as medium supplement in the anaerobic enrichment cultures of Pseudomonas citronellolis.2
一般的な説明3,7-Dimethyl-1-octanol is an fragrance ingredient and its toxicologic and dermatologic review as a fragrance ingredient was reported.
調製方法
製造方法Usually prepared by hydrogenation of geraniol, citronellol or citronellal.
3,7-Dimethyl-1-octanol is commercially produced by the reduction of geraniol or by the reduction of citronellol, citronellal, or citral. It is used in fragrances and in foods.
関連反応
22 件
化合物ノート
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