3-(Methylthio)-1-propanol (HCID 10448)

概要

3-methylthiopropanol is an alkyl sulfide that is propan-1-ol substituted by a methylsulfanyl group at position 3. It is a volatile compound found in wines and produced during fermentation. It has a role as a Saccharomyces cerevisiae metabolite. It is an aliphatic sulfide and a methyl sulfide. It is functionally related to a propan-1-ol.

名称と識別子

優先名称: 3-(Methylthio)-1-propanol
IUPAC: 3-methylsulfanylpropan-1-ol
現地名: メチオノール
英語名: 3-Methylthiopropanol
分子式: C4H10OS
分子量: 106.19

名称と別名

Methionol505-10-23-(Methylthio)-1-propanol3-(METHYLTHIO)PROPANOL1-Propanol, 3-(methylthio)-3-Hydroxypropyl methyl sulfide3-Methylmercapto-1-propanolgamma-Methylmercaptopropyl alcoholFEMA No. 3415H1E1U441XXNSC-2859DTXSID7060128

名称をさらに表示

メチオノール3-(メチルスルファニル)プロパン-1-オール3-(メチルチオ)プロパン-1-オール3-メチオノール3-メチルチオ-1-プロパノール3-(メチルチオ)-1-プロパノール3-（メチルチオ）-プロパノル3（メチルチオ）プロパノ-ル3-ヒドロキシプロピルメチルスルフィド3-メチルメルカプトプロピルアルコール3-(メチルチオ)プロパノール3-(メチルチオ)-1-プロパノール, 98%3-(methylsulfanyl)propanolFEMA 34153-Methionol3-Methylthio-1-propanol>=98.0%MethinolMethionol>

RefChem:811746DTXCID4040846208-004-63-methylthiopropanol3-(methylthio)propan-1-ol3-(methylsulfanyl)propan-1-ol3-Methylthio-1-propanol3-methylsulfanylpropan-1-ol

データベース識別子

CAS: 505-10-2
PubChem CID: 10448
DTXSID: DTXSID7060128
ChEMBL: CHEMBL332887
ChEBI: CHEBI:49019
UNII: H1E1U441XX
EC Number: 208-004-6
Nikkaji: J97.164B

物性

構造計算による物性

XLogP: 0.5
極性表面積: 45.5 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: 3
重原子数: 6
形式電荷: 0
複雑度: 23.5

実験および物理化学的性質

FragrancesFragrance Ingredient (3-(Methylthio)propanol) -> IFRA transparency List

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

Density1.027-1.033

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

slightly soluble in water; soluble in alcohol, propylene glycol and oils

(in ethanol)

Boiling Point · 2 件

89.00 to 90.00 °C. @ 13.00 mm Hg

195 °C; 93-94 °C (17mm Hg)

物理化学的性質

融点: -100 °C · -100°C (estimate)
沸点: 89 · 89-90 °C13 mm Hg(lit.)
比重(密度): 1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.49(lit.)
FEMA: 3415 · 3415 | 3-(METHYLTHIO)PROPANOL
闪点: 195 °F · 195 °F
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: クロロホルム（微量）、酢酸エチル（微量）、メタノール（微量）
酸解離定数(Pka): 14.87 · 14.87±0.10(Predicted)
外見: 液体（推定）
比重: 1.03 · 1.03
色: 無色透明～薄黄色
臭い (Odor): 0.1 %。硫黄タマネギ甘いスープ野菜 · プロピレングリコール中0.10%。硫黄タマネギ甘いスープ野菜
においのタイプ: 肉の風味
由来生物: synthetic
JECFA Number: 461 · 461
InChI: 1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
InChIKey: CZUGFKJYCPYHHV-UHFFFAOYSA-N
SMILES: CSCCCO
LogP: 0.4 · 0.40
CAS データベース: 505 · 505-10-2(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1-Propanol, 3-(methylthio)-(505-10-2)
EPAの化学物質情報: Methionol (505-10-2)

化学的性質

化学的特性Colorless Liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 48.2% (81 of 168) of reports.

Warning

H315 (51.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 168 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 1-Propanol, 3-(methylthio)-

Regulation (EC) No 1831/2003 (amended)

1-Propanol, 3-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (51.8%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3334
hs_code: 29309090
risk_code: 36/37/38
化審法: (2)-469
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-24/25-36/37/39
Hazard Classifications: Eye 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 · 5 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-Propanol, 3-(methylthio)-: ACTIVE

応用分野 · 5 件

用途有機合成原料。

説明3-(Methylthio)propanol has a powerful sweet soup or meat-like odor and flavor in high dilution. May be prepared from propylene chlorhydrin and sodium hydrosulfide.

天然物の起源Reported found in fermented soy sauce, tomatoes, grape wines, apple, melon, pineapple, asparagus, rye bread, cheeses, cured pork, beer, cognac, malt whiskey, cider, sherry, coffee, litchi, shrimp and apple brandy

使用3-Methylthiopropanol is used in the meat essence composition.It is also used in meat, potato, and cheese flavorings.

一般的な説明3-(Methylthio)-1-propanol is a volatile sulfur flavor compound mainly found in wine and soy sauce.

調製方法

製造方法From propylene chlorhydrin and sodium hydrosulfide

上流・下流製品情報

上流原料

酸素メタンチオールアリルアルコール 3-(メチルチオ)プロピオンアルデヒド

下流製品

3-(メチルチオ)プロピオンアルデヒド 3-(メチルスルホニル)-1-プロパノール

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]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

補足説明

定義ChEBI: An alkyl sulfide that is propan-1-ol substituted by a methylsulfanyl group at position 3. It is a volatile compound found in wines and produced during fermentation.