rac-(R*)-3-オクタノール

3-Octanol

基本情報

CAS: 20296-29-1
標準SMILES: CCCCCC(O)CC
InChIKey: NMRPBPVERJPACX-UHFFFAOYSA-N
分子式: C8H18O
平均分子量: 130.23 g/mol
単同位体質量: 130.1357652

概要

Octan-3-ol is a secondary alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a pheromone, a flavouring agent, a plant metabolite and a human metabolite. It is a secondary alcohol and an octanol.

名称と識別子

優先名称: 3-Octanol
IUPAC: octan-3-ol
現地名: rac-(R*)-3-オクタノール
英語名: 3-Octanol
分子式: C8H18O
分子量: 130.23

名称と別名

3-OCTANOLOctan-3-ol589-98-01-EthylhexanolEthylamylcarbinolAmyl ethyl carbinolAmylethylcarbinolEthyl-n-amylcarbinolOctanol-3Ethyl amyl carbinolD-n-Octanol20296-29-1

名称をさらに表示

rac-(3R*)-3-オクタノール(±)-3-オクタノールrac-(R*)-3-オクタノール3-オクタノールFEMA 3581OCTANOL,3-3-OCTANOL 99%3-HYDROXYOCTANE3-OCTYL ALCOHOL(+/-)-3-OCTANOLN-AMYLETHYLCARBINOL

dl-3-Octanoln-Octan-3-ol3-Octanol (natural)Ethylhexyl alcoholFEMA No. 3581(1)-Octan-3-olEINECS 209-667-4EINECS 243-713-4

データベース識別子

CAS: 20296-29-1、22658-92-0、29063-28-3、589-98-0
PubChem CID: 11527
DTXSID: DTXSID10862252
ChEMBL: CHEMBL487998
ChEBI: CHEBI:80945
UNII: 73DZ0U3U1E
EC Number: 209-667-4、243-713-4
Nikkaji: J43.433G

物性

構造計算による物性

XLogP: 2.8
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: 5
重原子数: 9
形式電荷: 0
複雑度: 52.5

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]

FragrancesFragrance Ingredient (3-Octanol) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.817-0.824

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

soluble in alcohol, ether; insoluble in water

(in ethanol)

物理化学的性質

融点: -45 °C · -45°C
沸点: 174 · 174-176 °C(lit.)
比重(密度): 0.818 g/mL · 0.818 g/mL at 25 °C(lit.)
蒸気密度: 4.5 · ~4.5 (vs air)
蒸気圧: 1 mm · ~1 mm Hg ( 20 °C)
屈折率: 20 · n20/D 1.426(lit.)
闪点: 150 °F · 150 °F
JECFA Number: 291 · 291
Dielectric constant: 7.03 · 7.0300000000000002
CAS データベース: 20296 · 20296-29-1(CAS DataBase Reference)

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 · 6 件

This chemical does not meet GHS hazard criteria for 5.9% (98 of 1653) of reports.

Warning

H315 (93.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 1653 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 96.6% (28 of 29) of all reports.

危険有害性情報

Regulatory Information · 4 件

Chemical: 3-Octanol

Regulation (EC) No 1831/2003 (amended)

Status: Cease Manufacture Update: 13-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22691

3-Octanol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and Categories · 2 件

Not Classified

Skin Irrit. 2 (93.7%)

安全データ

wgk: 2
rtecs: RH0855000
毒性: rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979.
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information3-Octanol: ACTIVE

上流・下流製品情報

上流原料

3-オクタノン

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 20296-29-1
標準SMILES: CCCCCC(O)CC
InChIKey: NMRPBPVERJPACX-UHFFFAOYSA-N
分子式: C8H18O
平均分子量: 130.23 g/mol
単同位体質量: 130.1357652

概要