基本情報
- CAS
16630-55-0- 標準SMILES
CSCCCOC(C)=O- InChIKey
LPZQTNIAYMRVMF-UHFFFAOYSA-N- 分子式
- C6H12O2S
- 平均分子量
- 148.23 g/mol
- 単同位体質量
- 148.05580062
概要
3-methylthiopropyl acetate is an acetate ester obtained by the formal condensation of the hydroxy group of 3-(methylsulfanyl)propan-1-ol with acetic acid. It has a role as a metabolite. It is an acetate ester and a methyl sulfide. It is functionally related to a 3-methylthiopropanol.
名称と識別子
- 優先名称
- 3-(Methylthio)propyl acetate
- IUPAC
- 3-methylsulfanylpropyl acetate
- 現地名
- 酢酸3-(メチルチオ)プロピル
- 英語名
- 3-(Methylthio)propyl acetate
- 分子式
- C6H12O2S
- 分子量
- 148.22
名称と別名
3-(Methylthio)propyl acetate16630-55-01-Propanol, 3-(methylthio)-, acetate1-Propanol, 3-(methylthio)-, 1-acetateIGN6YR3CJEmethionyl acetateAcetic Acid 3-(Methylthio)propyl EsterEINECS 240-679-2FEMA NO. 3883DTXSID901680873-ACETOXYPROPYL METHYL SULFIDE3-(METHYLTHIO)PROPYL ACETATE [FHFI]
名称をさらに表示
酢酸3-(メチルチオ)プロピル酢酸3-メチルチオプロピル3-(メチルスルファニル)プロピル アセタートFEMA 3883methionol acetate3-MEHTYLTHIO PROPYL ACETATE3-Methylthiopropanol acetate3-(Methylthio)propylAcetate>3-(METHYLTHIO)-1-PROPANOACETATE
RefChem:495605DTXCID2090578240-679-23-Methylthiopropyl acetate3-(methylsulfanyl)propyl acetate3-methylsulfanylpropyl acetateMFCD00053113UNII-IGN6YR3CJE
データベース識別子
- CAS
16630-55-0- PubChem CID
物性
構造計算による物性
- XLogP
- 1.1
- 極性表面積
- 51.6 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 5
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 83.1
実験および物理化学的性質
FragrancesFragrance Ingredient (3-(Methylthio)propyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.036-1.044
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
very slightly soluble in water; soluble in alcohol and oils
(in ethanol)
Boiling Point
201.00 to 202.00 °C. @ 760.00 mm Hg
201-202 °C
Refractive Index1.461-1.467
Physical Descriptioncolourless liquid with fatty, estery odour
物理化学的性質
- 沸点
- 96 °C/14mmHg · 96°C/14mmHg(lit.)
- 比重(密度)
- 1.041 g/cm3 · 1.041 g/cm3
- FEMA
- 3883 · 3883 | 3-(METHYLTHIO)PROPYL ACETATE
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 98.3% (115 of 117) of all reports.
Not Classified
Aggregated GHS information provided per 117 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 1-Propanol, 3-(methylthio)-, acetate
1-Propanol, 3-(methylthio)-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
安全データ
- hs_code
- 2930909899
- 消防法
- 危-4-3-III
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
応用分野
天然物の起源Reported found in apple, melon, pineappple, beer, malt whiskey and white wine.
使用3-(Methylthio)propyl Acetate is liquid cleaning compound with optimized scent. Also, is perfume compound comprising fragrance modulator compounds and 1-Aza-3,7-dioxabicyclo[3.3.0]octane compounds for increasing and prolonging the intensity of fragrance.
サプライヤー100 社
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
陕西科贝莱药物研发有限公司13119135307 13119135307 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
武汉欣扬瑞和化学科技有限公司
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