Basic information
- CAS
13679-85-1- Standard SMILES
CC1SCCC1=O- InChIKey
YMZZPMVKABUEBL-UHFFFAOYSA-N- Molecular formula
- C5H8OS
- Average molar mass
- 116.18 g/mol
- Monoisotopic mass
- 116.02958605
Overview
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.
Names & identifiers
- Preferred name
- Dihydro-2-methyl-3(2H)-thiophenone
- IUPAC
- 2-methylthiolan-3-one
- English name
- Dihydro-2-methyl-3(2H)-thiophenone
- Molecular formula
- C5H8OS
- Molecular weight
- 116.18
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
13679-85-1- PubChem CID
- 61664
- DTXSID
DTXSID60864428
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 90.1
Experimental & physicochemical properties
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
Physicochemical properties
- Boiling point
- 82 °C28 · 82 °C28 mm Hg(lit.)
- Density
- 1.119 g/mL · 1.119 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.508(lit.)
- FEMA
- 3512 · 3512 | 2-METHYLTETRAHYDROTHIOPHEN-3-ONE
- FLAVIS Number
- 15.023 · 15.023 | 4,5-Dihydro-2-methylthiophene-3(2H)-one
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
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%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29309090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3(2H)-Thiophenone, dihydro-2-methyl-: ACTIVE
Applications
OccurrenceReported found in beer, coffee, corn, roasted peanuts, cooked beef and pork, malt whiskey, grape wines, tea, strawberry and bilberry wine, butter and malt
Uses2-Methyltetrahydrothiophen-3-one is a dually substituted thiophene with butter and balsamic organoleptic qualities.
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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