3-Mercaptohexanol

HCID 521348CAS 51755-83-0
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기본 정보

표준 SMILES
CCCC(S)CCO
InChIKey
TYZFMFVWHZKYSE-UHFFFAOYSA-N
분자식
C6H14OS
평균 분자량
134.24 g/mol
단동위원소 질량
134.07653607

개요

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.

이름 및 식별자

우선 이름
3-Mercaptohexanol
IUPAC
3-sulfanylhexan-1-ol
영어명
3-Mercapto-1-hexanol
분자식
C6H14OS
분자량
134.24

이름 및 동의어

3-mercapto-1-hexanol51755-83-03-Mercaptohexanol3-sulfanylhexan-1-ol1-Hexanol, 3-mercapto-U3TIX8Z92NFEMA NO. 3850CHEBI:77690DTXSID70866216FEMA NO. 3851, MERCAPTOHEXANOL-RefChem:94545DTXCID80814526
이름 더 보기
FEMA 38503-THIOHEXANOL3-thioyl-1-hexylol
440-730-0610-721-83-mercaptohexan-1-ol3-Thiohexan-1-ol3-Sulphanylhexan-1-olMFCD007925153-Sulfanyl-1-hexanolUNII-U3TIX8Z92N

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
1.5
극성 표면적
21.2 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
2
회전 가능 결합 수
4
무거운 원자 수
8

실험 및 물리화학적 성질

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 · 2건

insoluble in water; soluble in ethanol and heptane

(in ethanol)

물리화학적 성질

끓는 점
250 °C · 250 °C
밀도
0.97 · 0.97
굴절률
1.479 · 1.479-1.481
FEMA
3850 · 3850 | 3-MERCAPTOHEXANOL
인화점
100 °C · 100°C
저장 조건
Sealed in dry,Room Temperature

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

Regulatory Information · 3건

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 · 3건

Acute Tox. 4 (53.5%)

Acute Tox. 4 (100%)

Skin Irrit. 2 (92.1%)

안전 데이터

wgk
WGK 3
tsca
TSCA listed
HS 번호
29420000
risk_code
36/37/38-22
hazard_code
Xi,Xn
safety_code
37/39-26-39-37-24/25

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 4건

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
응용 분야 · 1건

용도3-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.

공급사50 곳

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]

추가 설명

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

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