4-Acetoxy-3-methoxy-cinnamic acid

HCID 75775CAS 2596-47-6

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Basic information

Standard SMILES: COc1cc(C=CC(=O)O)ccc1OC(C)=O
InChIKey: IHKNVZISLLDMOR-UHFFFAOYSA-N
Molecular formula: C12H12O5
Average molar mass: 236.22 g/mol
Monoisotopic mass: 236.06847348

Overview

O-acetylferulic acid has been reported in Arum italicum with data available.

Names & identifiers

Preferred name: 4-Acetoxy-3-methoxy-cinnamic acid
IUPAC: 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid
English name: 4-Acetoxy-3-methoxycinnamic acid
Molecular formula: C12H12O5
Molecular weight: 236.22

Names & synonyms

4-acetoxy-3-methoxy-cinnamic acid3-(4-acetoxy-3-methoxy-phenyl)prop-2-enoic acid3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acidSCHEMBL111272SCHEMBL29988606IHKNVZISLLDMOR-UHFFFAOYSA-N(2E)-3-[4-(ACETYLOXY)-3-METHOXYPHENYL]ACRYLIC ACID4-acetyloxy-3-methoxy-cinnamic acid3-(3-methoxy-4-acetoxyphenyl)acrylic acidDB-046803D946272-?Propenoic acid, 3-?[4-?(acetyloxy)?-?3-?methoxyphenyl]?-

Show more names

AKOS B004360ACETYLFERULIC ACIDO-acetylferulicaciRARECHEM AL BK 0061O-acetylferulic acidFerulic acid acetate4-ACETYLFERULIC ACID4-Acetoxy-2-methoxycinnamic3-METHOXY-4-ACETOXYCINNAMIC ACID4-Acetoxy-3-methoxycinnamic acid

Database identifiers

CAS: 2596-47-6
PubChem CID: 75775
DTXSID: DTXSID6062545

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 72.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 310

Physicochemical properties

Melting point: 193 · 193-196°C
Boiling point: 372 ℃ · 372℃
Density: 1.265 · 1.265
Flash point: 142 ℃ · 142℃
storage temp.: Sealed in dry,Room Temperature
pka: 4.32 · 4.32±0.10(Predicted)
Appearance: White to yellow Solid
BRN: 2218026 · 2218026
CAS DataBase Reference: 2596 · 2596-47-6(CAS DataBase Reference)
EPA Substance Registry System: 2 · 2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]- (2596-47-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 g-P305+P351+P338 · P280g-P305+P351+P338
TSCA: TSCA listed
HazardClass: IRRITANT