Basic information
- CAS
1003-04-9- Standard SMILES
O=C1CCSC1- InChIKey
DSXFPRKPFJRPIB-UHFFFAOYSA-N- Molecular formula
- C4H6OS
- Average molar mass
- 102.16 g/mol
- Monoisotopic mass
- 102.01393581
Names & identifiers
- Preferred name
- Dihydro-3(2H)-thiophenone
- IUPAC
- thiolan-3-one
- English name
- Tetrahydrothiophen-3-one
- Molecular formula
- C4H6OS
- Molecular weight
- 102.15
Names & synonyms
Tetrahydrothiophen-3-one1003-04-9Dihydrothiophen-3(2H)-one3(2H)-THIOPHENONE, DIHYDRO-Dihydro-3(2H)-thiophenone3-TetrahydrothiophenoneFEMA No. 32664,5-Dihydro-3(2H)thiophenoneUNII-0E9MKH53DV0E9MKH53DV3-thiolanoneEINECS 213-698-9
Show more names
4,5-DIHYDRO-3(2H)-THIOPHENONEDihydro-3-(2H)-thiophenoneTETRAHYDROTHIOPHENE-3-ONETetrahydro-thienone3(2H)-dihydrothiophenone4,5-Dihydrothiophen-3(2H)-one3-THIOPHANONE
NSC-241151tetrahydrothien-3-onetetrahydro-thiophen-3-oneDIHYDRO-3(2H)THIOPHENONE, 4,5-DTXSID9061388FEMA 32663-Oxo-2,3,4, 5-tetrahydrothiopheneDihydro-3-(2H)-thiophenone (tetrahydrothiophen-3-one)
Database identifiers
- CAS
1003-04-9- PubChem CID
- 61252
- DTXSID
DTXSID9061388- UNII
- 0E9MKH53DV
- EC Number
- 213-698-9
- Nikkaji
- J150.108I
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 69.9
Experimental & physicochemical properties
SpringerMaterials PropertiesCoriolis coupling
FragrancesFragrance Ingredient (4,5-Dihydro-3(2H)thiophenone) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.194-1.199 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
175.00 °C. @ 760.00 mm Hg
174-175 °C; 73 °C (15 mm Hg) ; 86-87 °C (25 mm Hg)
Refractive Index1.527-1.531
Physical Description
Liquid
colourless to yellow liquid with garlic, meaty, green vegetable, buttery odour
Physicochemical properties
- Boiling point
- 175 °C · 175 °C(lit.)
- Density
- 1.194 g/mL · 1.194 g/mL at 25 °C(lit.)
- vapor density
- 1 · >1 (vs air)
- refractive index
- 20 · n20/D 1.528(lit.)
- FEMA
- 3266 · 3266 | 4,5-DIHYDRO-3(2H)THIOPHENONE
- FLAVIS Number
- 15.012 · 15.012 | 4,5-Dihydrothiophen-3(2H)-one
- Flash point
- 171 °F · 171 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in DMSO
- form
- Liquid
- Specific Gravity
- 1.194 · 1.194
- color
- Colorless to pale yellow
- Odor
- 0.1 % · at 0.10 % in dipropylene glycol. garlic meaty green vegetables clams buttery
- Odor Type
- alliaceous
- biological source
- synthetic
- JECFA Number
- 498 · 498
- BRN
- 105201 · 105201
- Major Application
- flavors and fragrances
- InChI
- 1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2
- InChIKey
- DSXFPRKPFJRPIB-UHFFFAOYSA-N
- SMILES
- O=C1CCSC1
- LogP
- -0.29 · -0.29
- CAS DataBase Reference
- 1003 · 1003-04-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 4 · 4,5-DIHYDRO-3(2H)THIOPHENONE
- FDA UNII
- 0 E9MKH53DV · 0E9MKH53DV
- NIST Chemistry Reference
- -3 · Dihydro-3-(2H)-thiophenone(1003-04-9)
- EPA Substance Registry System
- 3 · 3(2H)-Thiophenone, dihydro- (1003-04-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-36/37/39
- RIDADR
- 3334 · UN 3334
- WGK Germany
- 3 · 3
- F
- 8 · 8-13
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29349990 · 29349990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (92.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1549 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 3(2H)-Thiophenone, dihydro-
Regulation (EC) No 1831/2003 (amended)
3(2H)-Thiophenone, dihydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (92.8%)
Safety data
- F
- 8-13
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3334
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3(2H)-Thiophenone, dihydro-: ACTIVE
Applications
DescriptionTetrahydro-thiophene-3-one is a heterocyclic nonaromatic ketone. It has a garlic meaty, green vegetable, buttery odor. It is present in cooked beef, coffee, roast filbert, and roasted peanut. Tetrahydro-thiophene-3-one is used as a food flavoring agent. It is also a valuable organic substance key that opens the synthetic access to numerous derivatives of thiophene.
OccurrenceReported found in cooked beef, coffee, roasted filberts and roasted peanuts.
Uses4,5-Dihydro-3(2H)-thiophenone is a volatile organic sulfur compound (VOSC) produced by basidiomycetous yeasts.
UsesUsed for blending soft drinks, beverage, meat products, confectionery, and milk product flavors.
Preparation methods
PreparationFrom 4-methoxycarboxyl-3-oxothiophane treated with 10% sulfuric acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
46 records
Compound notes
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