CID 137010
Basic information
- CAS
1447-26-3- Standard SMILES
CCC(=O)C=C(C)CC- InChIKey
XJEHTASYOBAEDB-UHFFFAOYSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
- Monoisotopic mass
- 126.10446507
Names & identifiers
- Preferred name
- CID 137010
- IUPAC
- 5-methylhept-4-en-3-one
- English name
- 5-Methyl-4-hepten-3-one
- Molecular formula
- C8H14O
- Molecular weight
- 126.2
Names & synonyms
SCHEMBL6748107DTXSID701378675AKOS0281085815-Methyl-4-hepten-3-one5-methylhept-4-en-3-one4-Hepten-3-one,5-Methyl-(E)-5-methylhept-4-en-3-one
Database identifiers
- CAS
1447-26-3- PubChem CID
- 137010
- DTXSID
DTXSID701378675
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 123
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- -66.9 °C · -66.9°C (estimate)
- Boiling point
- 166.55 °C · 166.55°C
- Density
- 0.8591 · 0.8591
- refractive index
- 1.4476 · 1.4476
- solubility
- soluble in Chloroform, Ethyl Acetate
- form
- Oil
- color
- Clear Colourless
Chemistry & industry
Applications
Uses3-Methyl-3-hepten-5-one is a reagent used to prepare fused nitrogen-heterocycles from β-enamino nitrile and α,β-unsaturated carbonyl compounds.
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Related reactions
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Compound notes
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