Basic information
- CAS
687-68-3- Standard SMILES
CC(=O)CCC(C)=C(C)C- InChIKey
HASNVACCRLSDMU-UHFFFAOYSA-N- Molecular formula
- C9H16O
- Average molar mass
- 140.22 g/mol
- Monoisotopic mass
- 140.12011513
Names & identifiers
- Preferred name
- 5,6-Dimethyl-5-hepten-2-one
- IUPAC
- 5,6-dimethylhept-5-en-2-one
- English name
- 5,6-dimethylhept-5-en-2-one
- Molecular formula
- C9H16O
- Molecular weight
- 140.22
Names & synonyms
5,6-Dimethyl-5-hepten-2-one5-Hepten-2-one, 5,6-dimethyl-687-68-3EINECS 211-698-3DTXSID90609942-Hepten-6-one, 2,3-dimethyl-RefChem:101205DTXCID5046192HASNVACCRLSDMU-UHFFFAOYSA-N5,6-Dimethylhept-5-en-2-one8ZBM4Q2QH7SCHEMBL233191
Show more names
5,6-dimethyl-5-hepten-2-onNS00036690
Database identifiers
- CAS
687-68-3- PubChem CID
- 69641
- DTXSID
DTXSID9060994- UNII
- 8ZBM4Q2QH7
- EC Number
- 211-698-3
- Nikkaji
- J24.201B
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 150
Physicochemical properties
- Boiling point
- 188 °C · 188 °C
- Density
- 0.8634 g/cm3 · 0.8634 g/cm3
- FDA UNII
- 8 ZBM4Q2QH7 · 8ZBM4Q2QH7
- EPA Substance Registry System
- 5 · 5-Hepten-2-one, 5,6-dimethyl- (687-68-3)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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