1-Oxaspiro(4.5)dec-3-en-2-one, 4-(hydroxy(2-methylphenyl)methyl)-3-methyl-
Basic information
- CAS
86560-20-5- Standard SMILES
CC1=C(C(O)c2ccccc2C)C2(CCCCC2)OC1=O- InChIKey
MYAIIZRLPDYOOT-UHFFFAOYSA-N- Molecular formula
- C18H22O3
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 286.15689456
Names & identifiers
- Preferred name
- 1-Oxaspiro(4.5)dec-3-en-2-one, 4-(hydroxy(2-methylphenyl)methyl)-3-methyl-
- IUPAC
- 4-[hydroxy-(2-methylphenyl)methyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
- English name
- 1-Oxaspiro(4.5)dec-3-en-2-one, 4-(hydroxy(2-methylphenyl)methyl)-3-met hyl-
- Molecular formula
- C18H22O3
- Molecular weight
- 286.37
Names & synonyms
BRN 50855914-(Hydroxy(2-methylphenyl)methyl)-3-methyl-1-oxaspiro(4.5)dec-3-en-2-one1-Oxaspiro(4.5)dec-3-en-2-one, 4-(hydroxy(2-methylphenyl)methyl)-3-methyl-2-Methylhydroxybenzyl-3 methyl-2 cyclohexane spiro-4,4-butene-2 olide-4 [French]DTXSID7010069252-Methylhydroxybenzyl-3 methyl-2 cyclohexane spiro-4,4-butene-2 olide-44-[HYDROXY(2-METHYLPHENYL)METHYL]-3-METHYL-1-OXASPIRO[4.5]DEC-3-EN-2-ONERefChem:232774DTXCID60143379186560-20-51-Oxaspiro(4.5)dec-3-en-2-one, 4-(hydroxy(2-methylphenyl)methyl)-3-met hyl-
Database identifiers
- CAS
86560-20-5- PubChem CID
- 3070535
- DTXSID
DTXSID701006925
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 445
Physicochemical properties
- Melting point
- 84 °C · 84 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 504.8 · 504.8±38.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- pka
- 13.67 · 13.67±0.20(Predicted)
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Compound notes
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