2-(4-Tolyl)-1,2-propanediol
Basic information
- CAS
88416-64-2- Standard SMILES
Cc1ccc(C(C)(O)CO)cc1- InChIKey
JVSJDMWWPVKLEI-UHFFFAOYSA-N- Molecular formula
- C10H14O2
- Average molar mass
- 166.22 g/mol
- Monoisotopic mass
- 166.09937969
Overview
metabolite of 4-isopropenyltoluene; structure in first source
Names & identifiers
- Preferred name
- 2-(4-Tolyl)-1,2-propanediol
- IUPAC
- 2-(4-methylphenyl)propane-1,2-diol
- English name
- 2-(4-tolyl)-1,2-propanediol
- Molecular weight
- 0
Names & synonyms
2-(p-Tolyl)-1,2-propanediol88416-64-22-(4-Tolyl)-1,2-propanediolRefChem:844982-(4-methylphenyl)propane-1,2-diol2-(4-Methylphenyl)-1,2-propanediol1,2-Propanediol, 2-(4-methylphenyl)-SCHEMBL12765048DTXSID001008144AKOS021031857
Database identifiers
- CAS
88416-64-2- PubChem CID
- 174683
- DTXSID
DTXSID001008144
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 139
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Related reactions
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Compound notes
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