3-[4-(Acetyloxy)-3,5-dimethoxyphenyl]prop-2-enoic acid

HCID 53661480

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Basic information

CAS: 113158-15-9
Standard SMILES: COc1cc(C=CC(=O)O)cc(OC)c1OC(C)=O
InChIKey: ATOGPJBNWPDOAB-UHFFFAOYSA-N
Molecular formula: C13H14O6
Average molar mass: 266.25 g/mol
Monoisotopic mass: 266.07903816

Names & identifiers

Preferred name: 3-[4-(Acetyloxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
IUPAC: 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoic acid
English name: 3-[4-(Acetyloxy)-3,5-dimethoxyphenyl]-2-propenoic acid
Molecular formula: C13H14O6
Molecular weight: 266.25

Names & synonyms

3-[4-(Acetyloxy)-3,5-dimethoxyphenyl]prop-2-enoic acidSCHEMBL2491159DTXSID00705760ATOGPJBNWPDOAB-UHFFFAOYSA-N3,5-dimethoxy4-acetoxycinnamic acid4-acetoxy-3,5-dimethoxycinnamic acid4-acetoxy-3,5-dimethyoxycinnamic acid3,5-dimethoxy-4-acetoxy-cinnamic acid3-[4-(Acetyloxy)-3,5-dimethoxycinnamicacid]3-[4-(Acetyloxy)-3,5-dimethoxycinnamic acid3-(4-Acetoxy-3,5-dimethoxyphenyl)acrylic acid(E)-3-(4-acetoxy-3,5-dimethoxyphenyl)acrylic acid

Show more names

3-[4-(Acetyloxy)-3,5-dimethoxyphenyl]-2-propenoic acid2-Propenoic acid, 3-[4-(acetyloxy)-3,5-dimethoxyphenyl]-

Database identifiers

CAS: 113158-15-9、90985-68-5
PubChem CID: 53661480
DTXSID: DTXSID00705760

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 82.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 337

Physicochemical properties

Melting point: 188 · 188-193 ºC
Boiling point: 385 · 385.0±37.0 °C(Predicted)
Density: 1.263 · 1.263
pka: 4.27 · 4.27±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362