基本情報
- CAS
13679-85-1- 標準SMILES
CC1SCCC1=O- InChIKey
YMZZPMVKABUEBL-UHFFFAOYSA-N- 分子式
- C5H8OS
- 平均分子量
- 116.18 g/mol
- 単同位体質量
- 116.02958605
概要
2-methylthiolan-3-one is a member of the class of tetrahydrothiophenes that is thiolane substituted by a methyl group at position 2 and an oxo group at position 3 respectively. It has a role as a metabolite and a flavouring agent. It is a cyclic ketone and a member of tetrahydrothiophenes. It derives from a hydride of a tetrahydrothiophene.
名称と識別子
- 優先名称
- Dihydro-2-methyl-3(2H)-thiophenone
- IUPAC
- 2-methylthiolan-3-one
- 現地名
- 2-メチル-3-テトラヒドロチオフェノン
- 英語名
- Dihydro-2-methyl-3(2H)-thiophenone
- 分子式
- C5H8OS
- 分子量
- 116.18
名称と別名
13679-85-12-Methyltetrahydrothiophen-3-oneDihydro-2-methyl-3(2H)-thiophenone3(2H)-Thiophenone, dihydro-2-methyl-2-Methyl-3-oxotetrahydrothiopheneFEMA No. 3512Dihydro-2-methyl-3-thiophenone2-Methyl-4,5-dihydro-3(2H)-thiophenoneTN0FKW9W4KDTXSID60864428RefChem:476281DTXCID80812946
名称をさらに表示
2-メチル-3-テトラヒドロチオフェノン4,5-ジヒドロ-2-メチルチオフェン-3(2H)-オン2-メチル-4,5-ジヒドロチオフェン-3(2H)-オン2-メチルテトラヒドロチオフェン-3-オン2-メチル-3-オキソテトラヒドロチオフェノン2-メチルジヒドロチオフェン-3(2H)-オン2-メチルテトラヒドロチオフェン-3-オン, 97%2-メチルチオラン-3-オンFEMA 35122-Methyl-3-thiolanone4,5-dihydro-2-blackberry thiophenoneThiolan-3-one, 2-methylThiolan-3-thiol, 2-methylMethyltetrahydrothiophen-3-
237-183-32-Methylthiolan-3-one2-Methyldihydrothiophen-3(2H)-one2-Methylthiolan-3-onUNII-TN0FKW9W4KMFCD00078280xI-Dihydro-2-methyl-3(2H)-thiophenone4,5-Dihydro-2-methylthiophen-3(2H)-one
物性
構造計算による物性
- XLogP
- 0.8
- 極性表面積
- 42.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 90.1
実験および物理化学的性質
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.958-0.970
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol, fats
(in ethanol)
Boiling Point64-65 °C (11 mm Hg)
Refractive Index1.510-1.520
物理化学的性質
- 沸点
- 82 °C28 · 82 °C28 mm Hg(lit.)
- 比重(密度)
- 1.119 g/mL · 1.119 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.508(lit.)
- FEMA
- 3512 · 3512 | 2-METHYLTETRAHYDROTHIOPHEN-3-ONE
- 闪点
- 160 °F · 160 °F
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 外見
- clear liquid
- 色
- Colorless to Light orange to Yellow
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 6.2% (90 of 1448) of reports.
Warning
H302 (89.3%): 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 1448 reports by companies from 8 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 3(2H)-Thiophenone, dihydro-2-methyl-
3(2H)-Thiophenone, dihydro-2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (89.3%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29309090
- risk_code
- 36/37/38
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- 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
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3(2H)-Thiophenone, dihydro-2-methyl-: ACTIVE
応用分野
天然物の起源Reported found in beer, coffee, corn, roasted peanuts, cooked beef and pork, malt whiskey, grape wines, tea, strawberry and bilberry wine, butter and malt
使用2-Methyltetrahydrothiophen-3-one is a dually substituted thiophene with butter and balsamic organoleptic qualities.
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