3-Mercaptohexanol (HCID 521348)

概要

3-mercaptohexanol is an alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. It has a role as a flavouring agent, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a primary alcohol and an alkanethiol. It derives from a hydride of a hexane.

名称と識別子

優先名称: 3-Mercaptohexanol
IUPAC: 3-sulfanylhexan-1-ol
現地名: 3-メルカプト-1-ヘキサノール
英語名: 3-Mercapto-1-hexanol
分子式: C6H14OS
分子量: 134.24

名称と別名

3-mercapto-1-hexanol51755-83-03-Mercaptohexanol3-sulfanylhexan-1-ol1-Hexanol, 3-mercapto-U3TIX8Z92NFEMA NO. 3850CHEBI:77690DTXSID70866216FEMA NO. 3851, MERCAPTOHEXANOL-RefChem:94545DTXCID80814526

名称をさらに表示

3-メルカプト-1-ヘキサノール3‐メルカプト‐1‐ヘキサノール3-メルカプトヘキサノール3-メルカプトヘキサン-1-オール3-スルファニルヘキサン-1-オールFEMA 38503-THIOHEXANOL3-thioyl-1-hexylol

440-730-0610-721-83-mercaptohexan-1-ol3-Thiohexan-1-ol3-Sulphanylhexan-1-olMFCD007925153-Sulfanyl-1-hexanolUNII-U3TIX8Z92N

データベース識別子

CAS: 51755-83-0
PubChem CID: 521348
DTXSID: DTXSID70866216
ChEBI: CHEBI:77690
UNII: U3TIX8Z92N
EC Number: 440-730-0、610-721-8、922-990-1
Nikkaji: J937.257A

物性

構造計算による物性

XLogP: 1.5
極性表面積: 21.2 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 8
形式電荷: 0
複雑度: 47.8

実験および物理化学的性質

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

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

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

Density0.975-0.980

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

insoluble in water; soluble in ethanol and heptane

(in ethanol)

物理化学的性質

沸点: 250 °C · 250 °C
比重(密度): 0.97 · 0.97
屈折率: 1.479 · 1.479-1.481
FEMA: 3850 · 3850 | 3-MERCAPTOHEXANOL
闪点: 100 °C · 100°C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、DMSO、メタノール、水
酸解離定数(Pka): 10.49 · 10.49±0.10(Predicted)
外見: 液体
色: 無色透明
臭い (Odor): 0.1 %。硫黄のようなフルーティーなトロピカル · ジプロピレングリコール中0.10%。硫黄のようなフルーティーなトロピカル
においのタイプ: 硫黄の
水溶解度: 不溶性
JECFA Number: 545 · 545
BRN: 1846873 · 1846873
InChI: 1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
InChIKey: TYZFMFVWHZKYSE-UHFFFAOYSA-N
SMILES: CCCC(S)CCO
LogP: 1.64 · 1.64
CAS データベース: 51755 · 51755-83-0(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Mercaptohexanol(51755-83-0)
EPAの化学物質情報: 1 · 1-Hexanol, 3-mercapto- (51755-83-0)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 7% (100 of 1425) of reports.

Warning

H315 (92.1%): 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 1425 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 1.4% (1 of 71) of reports.

危険有害性情報

Regulatory Information · 3 件

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/3164

Status: Active Update: 28-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19298

Hazard Classes and Categories · 3 件

Acute Tox. 4 (53.5%)

Acute Tox. 4 (100%)

Skin Irrit. 2 (92.1%)

安全データ

wgk: WGK 3
tsca: TSCA listed
hs_code: 29420000
risk_code: 36/37/38-22
消防法: 危-4-3-III
hazard_code: Xi,Xn
safety_code: 37/39-26-39-37-24/25
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

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 Information1-Hexanol, 3-mercapto-: ACTIVE

応用分野 · 1 件

使用3-mercapto-1-hexanol (3MH) are compounds potentially responsible for the development of blackcurrant aroma in red wine. 3-mercapto-1-hexanol was the most important odorant of Grenache rosé wine was with a deep impact on the wine fruity and citric notes. 3-Mercaptohexanol is an thiol compound found in various grape juices.

サプライヤー50 社

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]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

補足説明

定義ChEBI: An alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively.

3-メルカプト-1-ヘキサノール

基本情報

概要