1-Oxaspiro(4.5)dec-3-en-2-one, 4-((4-chlorophenyl)hydroxymethyl)-3-methyl-
Basic information
- CAS
86560-17-0- Standard SMILES
CC1=C(C(O)c2ccc(Cl)cc2)C2(CCCCC2)OC1=O- InChIKey
XSLSAXKPTOACNO-UHFFFAOYSA-N- Molecular formula
- C17H19ClO3
- Average molar mass
- 306.8 g/mol
- Monoisotopic mass
- 306.1022722
Names & identifiers
- Preferred name
- 1-Oxaspiro(4.5)dec-3-en-2-one, 4-((4-chlorophenyl)hydroxymethyl)-3-methyl-
- IUPAC
- 4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
- English name
- 1-Oxaspiro(4.5)dec-3-en-2-one, 4-((4-chlorophenyl)hydroxymethyl)-3-met hyl-
- Molecular formula
- C17H19ClO3
- Molecular weight
- 306.78
Names & synonyms
BRN 509006886560-17-04-((4-Chlorophenyl)hydroxymethyl)-3-methyl-1-oxaspiro(4.5)dec-3-en-2-one1-Oxaspiro(4.5)dec-3-en-2-one, 4-((4-chlorophenyl)hydroxymethyl)-3-methyl-4-Chlorohydroxybenzyl-3 methyl-2 cyclohexane spiro-4,4-butene-2 olide-4 [French]4-Chlorohydroxybenzyl-3 methyl-2 cyclohexane spiro-4,4-butene-2 olide-4RefChem:232767DTXSID6010069224-[(4-CHLOROPHENYL)(HYDROXY)METHYL]-3-METHYL-1-OXASPIRO[4.5]DEC-3-EN-2-ONE1-Oxaspiro(4.5)dec-3-en-2-one, 4-((4-chlorophenyl)hydroxymethyl)-3-met hyl-
Database identifiers
- CAS
86560-17-0- PubChem CID
- 3070532
- DTXSID
DTXSID601006922
Properties
Computed structural properties
- XLogP
- 3.2
- 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
- 443
Physicochemical properties
- Melting point
- 148 °C · 148 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 521.2 · 521.2±45.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 13.45 · 13.45±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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