Methyl 4-(1-hydroxy-3-butenyl)benzoate
Basic information
- CAS
67472-22-4- Standard SMILES
C=CCC(O)c1ccc(C(=O)OC)cc1- InChIKey
NHBUJMWINRPBSK-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Names & identifiers
- Preferred name
- Methyl 4-(1-hydroxy-3-butenyl)benzoate
- IUPAC
- methyl 4-(1-hydroxybut-3-enyl)benzoate
- English name
- Benzoic acid, 4-(1-hydroxy-3-butenyl)-, methyl ester
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
67472-22-4methyl 4-(1-hydroxy-3-butenyl)benzoateDTXSID10435647RefChem:355311DTXCID60386473methyl 4-(1-hydroxybut-3-en-1-yl)benzoateSCHEMBL3239314NHBUJMWINRPBSK-UHFFFAOYSA-N4-(1-hydroxy-but-3-enyl)-benzoic acid methyl estermethyl 4-(1-hydroxybut-3-enyl)benzoateBenzoic acid, 4-(1-hydroxy-3-butenyl)-, methyl esterBenzoic acid, 4-(1-hydroxy-3-buten-1-yl)-, methyl ester
Database identifiers
- CAS
67472-22-4- PubChem CID
- 10104427
- DTXSID
DTXSID10435647- Nikkaji
- J926.724G
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Boiling point
- 180 °C · 180 °C(Press: 0.01 Torr)
- Density
- 1.105 · 1.105±0.06 g/cm3(Predicted)
- pka
- 13.85 · 13.85±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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