Basic information
- CAS
26963-33-7- Standard SMILES
CC(C)CCc1cccs1- InChIKey
CXZOHVNUTXOENP-UHFFFAOYSA-N- Molecular formula
- C9H14S
- Average molar mass
- 154.27 g/mol
- Monoisotopic mass
- 154.08162145
Names & identifiers
- Preferred name
- Thiophene, 2-isopentyl-
- IUPAC
- 2-(3-methylbutyl)thiophene
- English name
- 2-isopentylthiophene
- Molecular formula
- C9H14S
- Molecular weight
- 154.27
Names & synonyms
2-(3-methylbutyl)thiopheneThiophene, 2-(3-methylbutyl)-Thiophene, 2-isopentyl-26963-33-72-isopentyl-thiophene2-Isopentylthiophene #SCHEMBL4729505SCHEMBL10668826SCHEMBL28201183DTXSID209497402-isopentylthiophene
Database identifiers
- CAS
26963-33-7- PubChem CID
- 117899
- DTXSID
DTXSID20949740- Nikkaji
- J100.155H
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 88.7
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- -49.15 °C · -49.15°C (estimate)
- Boiling point
- 202.68 °C · 202.68°C (estimate)
- Density
- 0.9481 · 0.9481
- refractive index
- 1.5014 · 1.5014
Related reactions
1 records
Compound notes
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