Basic information
- CAS
73840-27-4- Standard SMILES
CCC(CC)(CC#N)c1ccccc1- InChIKey
XXODCUUAJYJHJC-UHFFFAOYSA-N- Molecular formula
- C13H17N
- Average molar mass
- 187.28 g/mol
- Monoisotopic mass
- 187.13609955
Names & identifiers
- Preferred name
- Valeronitrile, 3-ethyl-3-phenyl-
- IUPAC
- 3-ethyl-3-phenylpentanenitrile
- English name
- 3-Ethyl-3-phenylvaleronitrile
- Molecular formula
- C13H17N
- Molecular weight
- 187.28
Names & synonyms
3-Ethyl-3-phenylvaleronitrileValeronitrile, 3-ethyl-3-phenyl-73840-27-4DTXSID40224400RefChem:388302DTXCID001468913-ethyl-3-phenylpentanenitrileBenzenepropanenitrile, β,β-diethyl-
Database identifiers
- CAS
73840-27-4- PubChem CID
- 3056830
- DTXSID
DTXSID40224400- Nikkaji
- J96.715G
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 201
Physicochemical properties
- Boiling point
- 308.1 · 308.1±11.0 °C(Predicted)
- Density
- 0.94 · 0.940±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…