compound introduction
Product Application： 4,5-Dihydro-3(2H)-thiophenone is a volatile organic sulfur compound (VOSC) produced by basidiomycetous yeasts.
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4,5-Dihydro-3(2H)-thiophenone
Dangerous GoodsCAS number：1003-04-9 molecular formula：C4H6OS
overview
Specs
| Chinese alias | 四氢噻吩酮 | 3-噻吩烷酮 | ||
| English alias | Tetrahydrothiophen-3-one | Q-100017 | Dihydro-3-(2H)-thiophenone (tetrahydrothiophen-3-one) | DIHYDRO-3(2H)THIOPHENONE, 4,5- | UNII-0E9MKH53DV | 0E9MKH53DV | A800092 | BBL027522 | NSC241151 | NSC-241151 | HY-W010594 | PS-9308 | D3511 | FEMA No. 3266 | STL | ||
| CAS number | 1003-04-9 | molecular formula | C4H6OS |
| molecular weight | 102.15 g/mol | Exact mass | ≥98% |
| PSA | 42.400 Ų | logp | 0.400 |
numbering system
| CAS | 1003-04-9 |
| UNII | 0E9MKH53DV |
| HMDB ID | HMDB0031242 |
| Wikidata | Q27236669 |
| NSC Number | NSC Number: NSC241151 |
| FEMA Number | 3266 |
| PubChem CID | 61252 |
| JECFA Number | 498 |
| Nikkaji Number | J150.108I |
| DSSTox Substance ID | DTXSID9061388 |
| Metabolomics Workbench ID | 44775 |
| European Community (EC) Number | 213-698-9 |
| PubChem Reference Collection SID | 500777114 |
| MEP ID | _25Q1B3CS3 |
physicochemical properties
| XLogP3 | XLogP3-AA: 0.4 |
| Density | 1.194-1.199 (20°) |
| Complexity | 69.9 |
| Exact Mass | 102.01393598 |
| Fragrances | Fragrance Ingredient (4,5-Dihydro-3(2H)thiophenone) -> IFRA transparency List |
| Boiling Point | 175.00 °C. @ 760.00 mm Hg |
| Formal Charge | 0 |
| Food Additives | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Flavoring Agents | EU Flavoring substances |
| Heavy Atom Count | 6 |
| Molecular Weight | 102.16 |
| Refractive Index | 1.527-1.531 |
| Monoisotopic Mass | 102.01393598 |
| Isotope Atom Count | 0 |
| Physical Description | colourless to yellow liquid with garlic, meaty, green vegetable, buttery odour |
| Rotatable Bond Count | 0 |
| Kovats Retention Index | Standard polar: 1549.2 |
| Hydrogen Bond Donor Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Topological Polar Surface Area | 42.4 Ų |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
Safety information
Regulatory Information：
New Zealand EPA Inventory of Chemical Status: 3(2H)-Thiophenone, dihydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories：
STOT SE 3 (90.3%)
Production methods and uses
purpose
Uses：
CPDat Function Use: cpdatfun
Use Classification：
Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 1 shareMSDS
1003-04-9 | 4,5-Dihydro-3(2H)-thiophenone.pdf
