3-(Hydroxymethyl)-6-isopropyl-2-cyclohexen-1-one
Basic information
- CAS
55955-54-9- Standard SMILES
CC(C)C1CCC(CO)=CC1=O- InChIKey
KBMLZJYXIJEWHK-UHFFFAOYSA-N- Molecular formula
- C10H16O2
- Average molar mass
- 168.23 g/mol
- Monoisotopic mass
- 168.11502975
Overview
3-(Hydroxymethyl)-6-isopropyl-2-cyclohexen-1-one has been reported in Eucalyptus piperita, Eucalyptus dives, and Eucalyptus elata with data available.
Names & identifiers
- Preferred name
- 3-(Hydroxymethyl)-6-isopropyl-2-cyclohexen-1-one
- IUPAC
- 3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one
- English name
- 3-(Hydroxymethyl)-6-isopropyl-2-cyclohexen-1-one
- Molecular formula
- C10H16O2
- Molecular weight
- 168.23
Names & synonyms
3-(Hydroxymethyl)-6-isopropyl-2-cyclohexen-1-one55955-54-9DTXSID90336663RefChem:275602DTXCID802877512-Cyclohexen-1-one, 3-(hydroxymethyl)-6-(1-methylethyl)-3-(hydroxymethyl)-6-(propan-2-yl)cyclohex-2-en-1-oneKBMLZJYXIJEWHK-UHFFFAOYSA-N3-(Hydroxymethyl)-6-isopropyl-2-cyclohexen-1-one #
Database identifiers
- CAS
55955-54-9- PubChem CID
- 535281
- DTXSID
DTXSID90336663- Nikkaji
- J146.113C
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Boiling point
- 293.5 · 293.5±19.0 °C(Predicted)
- Density
- 1.02 · 1.020±0.06 g/cm3(Predicted)
- pka
- 14.79 · 14.79±0.10(Predicted)
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Related reactions
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Compound notes
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