2-Pentanoylthiophene
Basic information
- CAS
53119-25-8- Standard SMILES
CCCCC(=O)c1cccs1- InChIKey
KJMPRCVRMAHTBR-UHFFFAOYSA-N- Molecular formula
- C9H12OS
- Average molar mass
- 168.26 g/mol
- Monoisotopic mass
- 168.06088618
Names & identifiers
- Preferred name
- 2-Pentanoylthiophene
- IUPAC
- 1-thiophen-2-ylpentan-1-one
- English name
- 1-Thien-2-ylpentan-1-one
- Molecular formula
- C9H12OS
- Molecular weight
- 168.26
Names & synonyms
53119-25-81-thien-2-ylpentan-1-one2-Pentanoylthiophene1-(2-thienyl)pentan-1-oneButyl 2-thienyl ketone1-Pentanone, 1-(2-thienyl)-X71Z1K8RAYEthyl-3-oxo-3-(thiophene-2-yl)propanateDTXSID10341577RefChem:477846DTXCID30292658801-701-1
Show more names
Albb-0064472-Valerylthiophene, 97%1-Thien-2-ylpentan-1-one (2-Pentanoylthiophene)
1-(thiophen-2-yl)pentan-1-one2-valerylthiophene1-thiophen-2-ylpentan-1-oneUNII-X71Z1K8RAYMFCD000531491-(thiophen-2-yl)-pentan-1-one1-(2-Thienyl)-1-pentanone2-Thienylbutyl ketone
Database identifiers
- CAS
53119-25-8- PubChem CID
- 574100
- DTXSID
DTXSID10341577- UNII
- X71Z1K8RAY
- EC Number
- 801-701-1
- Nikkaji
- J191.628I
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 134
Experimental & physicochemical properties
SpringerMaterials PropertiesSurface tension
Food AdditivesFood
Physicochemical properties
- Boiling point
- 141 °C · 141 °C(Press: 25 Torr)
- Density
- 1.074 g/cm3 · 1.0740 g/cm3
- refractive index
- 1.5358 · 1.5358
- LogP
- 2.847 · 2.847 (est)
- FDA UNII
- 71 Z1K8RAY · X71Z1K8RAY
- HazardClass
- IRRITANT
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 ClassificationNot Classified
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Pentanone, 1-(2-thienyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- hazard_class
- IRRITANT
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Compound notes
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