Basic information
- CAS
5714-71-6- Standard SMILES
C=CC(C)C(C)C=O- InChIKey
HXPMOQYQMCGITO-UHFFFAOYSA-N- Molecular formula
- C7H12O
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.088815
Names & identifiers
- Preferred name
- 2,3-Dimethylpent-4-enal
- IUPAC
- 2,3-dimethylpent-4-enal
- English name
- 2,3-Dimethyl-4-pentenal
- Molecular formula
- C7H12O
- Molecular weight
- 112.17
Names & synonyms
2,3-dimethylpent-4-enal5714-71-6DTXSID50972602RefChem:1059487DTXCID8014000712,3-Dimethyl-4-pentenal4-Pentenal, 2,3-dimethyl-SCHEMBL2163169SCHEMBL21631762,3-dimethyl-pent-4en-aldehye2,3-dimethyl-pent-4en-aldehydeHXPMOQYQMCGITO-UHFFFAOYSA-N
Database identifiers
- CAS
5714-71-6- PubChem CID
- 110697
- DTXSID
DTXSID50972602- Nikkaji
- J49.958G
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 86.4
Physicochemical properties
- Melting point
- -53.35 °C · -53.35°C (estimate)
- Boiling point
- 160.13 °C · 160.13°C (estimate)
- Density
- 0.8599 · 0.8599 (estimate)
- refractive index
- 1.4274 · 1.4274 (estimate)
Related reactions
3 records
Compound notes
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