Isobutylsalicyl cinnamate
Basic information
- CAS
17140-04-4- Standard SMILES
CC(C)COC(=O)c1ccccc1OC(=O)/C=C/c1ccccc1- InChIKey
KLWUCKSEMIGJSG-UHFFFAOYSA-N- Molecular formula
- C20H20O4
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.13615911
Names & identifiers
- Preferred name
- Isobutylsalicyl cinnamate
- IUPAC
- 2-methylpropyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
- English name
- 2-methylpropyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
- Molecular formula
- C20H20O4
- Molecular weight
- 324.37
Names & synonyms
ISOBUTYLSALICYL CINNAMATE17140-04-49C565UGN312-methylpropyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoateUNII-9C565UGN31ISOBUTYL SALICYLCINNAMATEQ27272342Benzoic acid, 2-[(1-oxo-3-phenyl-2-propen-1-yl)oxy]-, 2-methylpropyl ester
Database identifiers
- CAS
17140-04-4- PubChem CID
- 6433686
- UNII
- 9C565UGN31
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- Boiling point
- 473.05 · 473.050±34.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.143 · 1.143±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- FDA UNII
- 9 C565UGN31 · 9C565UGN31
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Compound notes
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