3,7-ジメチル-1-オクタノール

3,7-Dimethyl-1-octanol

HCID 7792CAS 106-21-8

部分構造検索類似構造を探す

基本情報

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

XLogP: 3.6
極性表面積: 20.2 Å²
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 · 2 件

soluble in most fixed oils and propylene glycol; insoluble in glycerol

1 ml in 3 ml 70% alcohol (in ethanol)

物理化学的性質

融点: -1.53 °C · -1.53°C (estimate)
沸点: 98 · 98-99 °C/9 mmHg (lit.)
比重(密度): 0.828 g/mL · 0.828 g/mL at 20 °C (lit.)
蒸気密度: 5.4 · 5.4 (vs air)
蒸気圧: 0.01 mm · <0.01 mm Hg ( 20 °C)
屈折率: 20 · n20/D 1.436(lit.)
FEMA: 2391 · 2391 | 3,7-DIMETHYL-1-OCTANOL
闪点: 203 °F · 203 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Insoluble in water, soluble in alcohol and oils.
外見: 液体
酸解離定数(Pka): 15.13 · 15.13±0.10(Predicted)
色: 無色透明
臭い (Odor): 100 %で。ワックスのような石鹸のようなアルデヒドの革のようなカビのようなシトラスグリーン · 100.00%で。ワックスのような石鹸のようなアルデヒドの革のようなカビのようなシトラスグリーン
においのタイプ: 花柄
由来生物: synthetic
水溶解度: 64 mg/L · 64mg/L at 20℃
JECFA Number: 272 · 272
BRN: 1719638 · 1719638
Henry's Law Constant: 3.3 · 3.3×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
化粧品成分の機能: 香料香料
InChI: 1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
InChIKey: PRNCMAKCNVRZFX-UHFFFAOYSA-N
SMILES: CC(C)CCCC(C)CCO
LogP: 3.9 at · 3.9 at 35℃
CAS データベース: 106 · 106-21-8(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1-Octanol, 3,7-dimethyl- (106-21-8)

化学的性質

化学的特性3,7-Dimethyl-1-octanol has a sweet, rosy odor and bitter tas

安全と法規制

GHS分類

GHS Classification · 5 件

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 · 6 件

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 · 2 件

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
ridadr: UN 3082 9 / PGIII
hs_code: 29051990
risk_code: 36/37/38
化審法: (2)-217
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 23-26-36
Hazard Classifications: Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 10 - Combustible liquids

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 · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 3 件

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.