2-Methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
Basic information
- CAS
41654-27-7- Standard SMILES
COC1=C(C)C(=O)C(C)(C)CC1=O- InChIKey
ATEVRAIEOLFIJD-UHFFFAOYSA-N- Molecular formula
- C10H14O3
- Average molar mass
- 182.22 g/mol
- Monoisotopic mass
- 182.0942943
Overview
2-Methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione has been reported in Nicotiana tabacum with data available.
Names & identifiers
- Preferred name
- 2-Methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
- IUPAC
- 2-methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
- English name
- 2-Methoxy-3,5,5-trimethyl-2-cyclohexene-1,4-dione
- Molecular formula
- C10H14O3
- Molecular weight
- 182.22
Names & synonyms
2-methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione41654-27-7SCHEMBL31543722-Cyclohexene-1,4-dione, 2-methoxy-3,5,5-trimethyl-DTXSID30961877ATEVRAIEOLFIJD-UHFFFAOYSA-N2-methoxy-3,5,5-trimethylcyclohex-2-en-1,4-dion2-Methoxy-3,5,5-trimethyl-2-cyclohexene-1,4-dione
Database identifiers
- CAS
41654-27-7- PubChem CID
- 38935
- DTXSID
DTXSID30961877- Nikkaji
- J140.917D
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 297
Physicochemical properties
- Boiling point
- 278.5 · 278.5±39.0 °C(Predicted)
- Density
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- LogP
- 0.77 · 0.770 (est)
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Related reactions
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Compound notes
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