基本情報
- CAS
13532-18-8- 標準SMILES
COC(=O)CCSC- InChIKey
DMMJVMYCBULSIS-UHFFFAOYSA-N- 分子式
- C5H10O2S
- 平均分子量
- 134.2 g/mol
- 単同位体質量
- 134.04015073
概要
Methyl 3-(methylthio)propanoate is a carboxylic ester.
名称と識別子
- 優先名称
- Methyl 3-methylthiopropionate
- IUPAC
- methyl 3-methylsulfanylpropanoate
- 現地名
- 3-メチルチオプロピオン酸 メチル
- 英語名
- Methyl 3-methylthiopropionate
- 分子式
- C5H10O2S
- 分子量
- 134.2
名称と別名
Methyl 3-(methylthio)propionate13532-18-8Methyl 3-methylthiopropionatePropanoic acid, 3-(methylthio)-, methyl esterMethyl beta-methiopropionateMethyl-3-(methylthio)propionatePropionic acid, 3-(methylthio)-, methyl esterFEMA No. 2720Methyl beta-methylthiopropionateMethyl beta-methylmercaptopropionateNSC 76415EINECS 236-883-6
名称をさらに表示
3-メチルチオプロピオン酸 メチルメチル3-(メチルチオ)プロピオナート3-(メチルチオ)プロピオン酸メチル3-(メチルチオ)プロパン酸メチルメチル βメチルチオプロピオネート3‐(メチルチオ)プロピオン酸メチルFEMA 2720METHYL-BETA-METHYLTHIOPROPIONATEMethyl pineappieRARECHEM AL BF 0161O-methyl butanethioateMethyl 4-thiapentanoate3-Methylbutanethioic S-acidMethyl methylthiopropanoate
METHYL (METHYLTHIO)PROPIONATENSC-7641528913SS9T9AI3-36712DTXSID0047402methyl-3-(methylthio) propionateMETHYL-3-METHYLTHIOPROPIONATEMETHYL-3-METHYLTHIOPROPIONATE [FCC]
物性
構造計算による物性
- XLogP
- 0.7
- 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
- 4
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 72.8
実験および物理化学的性質
SpringerMaterials PropertiesDielectric constant
FragrancesFragrance Ingredient (Methyl 3-methylthiopropionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.069-1.078
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
very slightly soluble in water, soluble in alcohol
(in ethanol)
Boiling Point
74.00 to 75.00 °C. @ 13.00 mm Hg
74-75 °C (13 mm Hg)
Refractive Index1.462-1.468
Physical Description
Liquid
colourless to pale yellow liquid with onion-like odour
物理化学的性質
- 沸点
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 0.6% (1 of 155) of reports.
Warning
H302 (96.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 155 reports by companies from 8 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 3-(methylthio)-, methyl ester
Regulation (EC) No 1831/2003 (amended)
Propanoic acid, 3-(methylthio)-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 3-(methylthio)-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Propanoic acid, 3-(methylthio)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (96.8%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3334
- hs_code
- 29309070
- 化審法
- (2)-1395
- 消防法
- 危-4-3-III
- safety_code
- 23-24/25
- 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
U.S. Production2020: 14 lb
Consumer UsesFragrance
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 3-(methylthio)-, methyl ester: ACTIVE
応用分野
説明Methyl 3-methylthiopropionate has an extremely powerful, penetrating, sweet odor. It is onion-like at high concentrations with a sweet pineapple flavor at high dilutions. Obtained in 84% yields by reacting CH2 = CH — CO — OCH3 with CH3SH; the corresponding acid also has been synthesized.
天然物の起源Reported found in pineapple fruit, white wine, melon and naranjilla fruit.
使用Methyl 3-(methylthio)propionate was used to prepare 3-methiolpropionate(MMPA) to study the demethylation of Dimethylsulfoniopropionate and MMPA to 3-mercaptopropionate by aerobic marine bacterium. Methyl 3-(methylthio)propionate was used to prepare 3-(Methylthio)propionic acid to examine the methionine catabolism by Lactococci by 13C Nuclear Magnetic Resonance and Gas Chromatography.
一般的な説明Methyl 3-(methylthio)propionate is the major ester present in the flavour profile of juices made from fresh-cut pineapple fruits.
上流・下流製品情報
上流原料
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