Basic information
- CAS
63834-28-6- Standard SMILES
CC(CC(O)C#N)CC(C)(C)C- InChIKey
ZNJCKHVAGVOTRE-UHFFFAOYSA-N- Molecular formula
- C10H19NO
- Average molar mass
- 169.26 g/mol
- Monoisotopic mass
- 169.14666423
Names & identifiers
- Preferred name
- 2-Hydroxy-4,6,6-trimethylheptanenitrile
- IUPAC
- 2-hydroxy-4,6,6-trimethylheptanenitrile
- English name
- 2-Hydroxy-4,6,6-trimethylheptanenitrile
- Molecular formula
- C10H19NO
- Molecular weight
- 169.26
Names & synonyms
2-Hydroxy-4,6,6-trimethylheptanenitrile63834-28-6DTXSID20980436RefChem:1063371DTXCID901407713HEPTANENITRILE, 2-HYDROXY-4,6,6-TRIMETHYL-DB-217381
Database identifiers
- CAS
63834-28-6- PubChem CID
- 44786
- DTXSID
DTXSID20980436- Nikkaji
- J73.623F
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Boiling point
- 271.1 · 271.1±13.0 °C(Predicted)
- Density
- 0.913 · 0.913±0.06 g/cm3(Predicted)
- pka
- 11.27 · 11.27±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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