Basic information
- CAS
79852-26-9- Standard SMILES
CCCC(=O)c1ccc(C)s1- InChIKey
GDOVKRSCOWPYAI-UHFFFAOYSA-N- Molecular formula
- C9H12OS
- Average molar mass
- 168.26 g/mol
- Monoisotopic mass
- 168.06088618
Names & identifiers
- Preferred name
- 1-(5-Methylthiophen-2-yl)butan-1-one
- IUPAC
- 1-(5-methylthiophen-2-yl)butan-1-one
- English name
- 1-(5-Methylthien-2-yl)butan-1-one
- Molecular formula
- C9H12OS
- Molecular weight
- 168.26
Names & synonyms
79852-26-91-(5-methylthiophen-2-yl)butan-1-one1-(5-methylthien-2-yl)butan-1-one1-(5-methyl-2-thienyl)butan-1-one1-Butanone,1-(5-methyl-2-thienyl)-MFCD02254119DTXSID30292113NSC80376SCHEMBL24721882ALBB-003000BBL017872NSC-80376
Show more names
1-Butanone, 1-(5-methyl-2-thienyl)-1-(5-methyl-2-thienyl)butan-1-one(SALTDATA: FREE)
STK487814AKOS003395915VS-06562ST50885830H22490F307178
Database identifiers
- CAS
79852-26-9- PubChem CID
- 255124
- DTXSID
DTXSID30292113- Nikkaji
- J1.502.678B
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Boiling point
- 136 · 136-137 °C(Press: 13 Torr)
- Density
- 1.053 · 1.053±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers7 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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