CAS 33281-91-3 p-Mentha-8-thiol-3-one (HCID 61982)

部分構造検索類似構造を探す

基本情報

CAS: 33281-91-3
標準SMILES: CC1CCC(C(C)(C)S)C(=O)C1
InChIKey: RVOKNSFEAOYULQ-UHFFFAOYSA-N
分子式: C10H18OS
平均分子量: 186.32 g/mol
単同位体質量: 186.10783637

概要

8-Mercapto-p-menthan-3-one is a p-menthane monoterpenoid.

名称と識別子

優先名称: p-Mentha-8-thiol-3-one
IUPAC: 5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
現地名: 1-メチル-4-(1-メルカプト-1-メチルエチル)シクロヘキサン-3-オン
英語名: p-Mentha-8-thiol-3-one
分子式: C10H18OS
分子量: 186.31

名称と別名

p-Mentha-8-thiol-3-one38462-22-58-Mercapto-p-menthan-3-onebuchu mercaptan8-Mercapto-p-menthane-3-one5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one2-(1-Mercapto-1-methylethyl)-5-methylcyclohexanoneCyclohexanone, 2-(1-mercapto-1-methylethyl)-5-methyl-FEMA No. 3177DTXSID2047195p-Mentha-8-thiol-3-one (natural)MANGONE

名称をさらに表示

5-メチル-2-(1-メチル-1-メルカプトエチル)シクロヘキサノン8-メルカプト-p-メンタン-3-オン(2R,5R)-2-(1-メルカプト-1-メチルエチル)-5-メチルシクロヘキサノン1-メチル-4-(1-メルカプト-1-メチルエチル)シクロヘキサン-3-オン5β-メチル-2β-(1-メルカプト-1-メチルエチル)シクロヘキサノン2-(1-メルカプト-1-メチルエチル)-5-メチルシクロヘキサノン(2S,5R)-2-(1-メルカプト-1-メチルエチル)-5-メチルシクロヘキサノン2α-(1-メルカプト-1-メチルエチル)-5β-メチルシクロヘキサノン2β-(1-メルカプト-1-メチルエチル)-5β-メチルシクロヘキサノン8-メルカプトメントンp-メンタ-8-チオール-3-オン8‐メルカプトメントンP-メンタ-8-チオール-3-オン, TECH.THIOMENTHONEFEMA 31778-MERCAPTOMENTHONE

物性

構造計算による物性

XLogP: 2.3
極性表面積: 18.1 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 186

実験および物理化学的性質

FragrancesFragrance Ingredient (p-Mentha-8-thiol-3-one) -> IFRA transparency List

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

Density0.995-1.010

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

insoluble in water soluble in alcohol

(in ethanol)

Boiling Point · 2 件

56.00 to 62.00 °C. @ 0.10 mm Hg

120 °C (10 mm Hg)

物理化学的性質

沸点: 56 °C0.1 · 56 °C0.1 mm Hg(lit.)
比重(密度): 1 g/mL · 1 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.495(lit.)
FEMA: 3177 · 3177 | P-MENTHA-8-THIOL-3-ONE

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.6% (40 of 1550) of reports.

Warning

H317 (94.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1550 reports by companies from 10 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Cyclohexanone, 2-(1-mercapto-1-methylethyl)-5-methyl-

Regulation (EC) No 1831/2003 (amended)

Cyclohexanone, 2-(1-mercapto-1-methylethyl)-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Sens. 1 (94.5%)

安全データ

wgk: 2
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 3
hs_code: 29309090
risk_code: 22-50
消防法: 危-4-3-III
hazard_code: Xn,N
safety_code: 60-61
hazard_class: 6.1
packing_group: III
Hazard Classifications: Skin Sens. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Household ProductsInformation on 2 consumer products that contain Mercaptoisopropyl-5-Methylcyclohexanone 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 InformationCyclohexanone, 2-(1-mercapto-1-methylethyl)-5-methyl-: ACTIVE

応用分野

説明P-Menthα-8-thiol-3-one has a black-currant flavor. May be prepared by reaction of pulegone or isopulegone with hydrogen sulfide excess and ethanolic potassium hydroxide.

天然物の起源Reported found in buchu oil.

調製方法

製造方法By reaction of pulegone or isopulegone with hydrogen sulfide excess and ethanolic potassium hydroxide.

1-メチル-4-(1-メルカプト-1-メチルエチル)シクロヘキサン-3-オン