Propan-2-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Basic information
- CAS
59831-94-6- Standard SMILES
COc1cc(C=CC(=O)OC(C)C)ccc1O- InChIKey
KBTWMQRNUHIETA-UHFFFAOYSA-N- Molecular formula
- C13H16O4
- Average molar mass
- 236.26 g/mol
- Monoisotopic mass
- 236.10485899
Names & identifiers
- Preferred name
- Propan-2-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
- IUPAC
- propan-2-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
- English name
- Isopropyl ferulate
- Molecular formula
- C13H16O4
- Molecular weight
- 236.26
Names & synonyms
C13H16O4Iso-proylFerulic acidorb3142033SCHEMBL2798977propan-2-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateDTXSID901315988JCA83194AKOS030229042trans-IsopropylIsopropyl ferulateFerulic Acid Impurity 4TRANS-ISOPROPYL FERULATE
Show more names
Isopropyl 3-(4-hydroxy-3-Methoxyphenyl)acrylate4-Hydroxy-3-methoxycinnamic acid isopropyl esterPROPAN-2-YL (E)-3-(4-HYDROXY-3-METHOXY-PHENYL)PROP-2-ENOATE3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid 1-methylethyl ester2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 1-methylethyl ester
Database identifiers
- CAS
59831-94-6- PubChem CID
- 43093
- DTXSID
DTXSID901315988
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 273
Physicochemical properties
- Boiling point
- 358.2 · 358.2±27.0 °C(Predicted)
- Density
- 1.145 · 1.145±0.06 g/cm3(Predicted)
- form
- Solid
- pka
- 8 · 8+-.0.20(Predicted)
- color
- White to off-white
Chemistry & industry
Applications
UsesIsopropyl ferulate, isolated from Notopterygium incisum, is used in the reduction of pharmaceuticals, preparation of antifungal agents, cosmetics and as antioxidant agent and so forth[1].
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Compound notes
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