3-辛醇

3-Octanol

HCID 11527CAS 20296-29-1
子结构检索查找相似结构

基本信息

标准SMILES
CCCCCC(O)CC
InChIKey
NMRPBPVERJPACX-UHFFFAOYSA-N
分子式
C8H18O
平均分子量
130.23 g/mol
单同位素质量
130.1357652

概述

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.

名称与标识

首选名称
3-Octanol
IUPAC
octan-3-ol
中文名
3-辛醇
英文名
3-Octanol
分子式
C8H18O
分子量
130.23

名称与别名

3-OCTANOLOctan-3-ol589-98-01-EthylhexanolEthylamylcarbinolAmyl ethyl carbinolAmylethylcarbinolEthyl-n-amylcarbinolOctanol-3Ethyl amyl carbinolD-n-Octanol20296-29-1
展开更多名称
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

数据库标识

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

性质

结构计算性质

XLogP
2.8
极性表面积
20.2 Ų
氢键供体
1
氢键受体
1
可旋转键
5
重原子
9

实验与物化性质

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 条

soluble in alcohol, ether; insoluble in water

(in ethanol)

物理化学性质

熔点
-45 °C · -45°C
沸点
174 · 174-176 °C(lit.)
密度
0.818 g/mL · 0.818 g/mL at 25 °C(lit.)
蒸气密度
4.5 · ~4.5 (vs air)
蒸气压
1 mm · ~1 mm Hg ( 20 °C)
折射率
20 · n20/D 1.426(lit.)

化学性质

无色液体。呈强烈油脂、果仁和草药香昧，稀释后呈蘑菇香气和干酪香味。沸点174℃。溶于乙醇和大多数非挥发性油，不溶于水。

安全与法规

GHS分类

GHS Classification · 6 条

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.

危害信息

Regulatory Information · 4 条

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 条

Not Classified

Skin Irrit. 2 (93.7%)

安全数据

wgk
2
毒性
rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979.
RTECS号
RH0855000
安全说明
26-36
危险品标志
Xi
危险类别码
36/37/38

毒性防护

毒性GRAS(FEMA)。

化学与工业

药理信息

Cellular LocationsExtracellular

用途与制造

Use Classification · 3 条

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information3-Octanol: ACTIVE

应用领域

用途GB 2760一96规定为允许使用的食用香料。主要用于配制干酪和蘑菇等型香精。

制备方法

生产方法由乙基正戊基酮与钠在乙醚溶液中还原而成。

上下游产品信息

上游原料

试剂价格

HY-W099689 · 5 g
3-辛醇3-Octanol — 100元
HY-W099689 · 10 g
3-辛醇3-Octanol — 160元

供应商50 家

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

相关反应

13 条
新建反应记录

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