3,4-Diacetoxycinnamic acid

HCID 99103

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Basic information

CAS: 13788-48-2
Standard SMILES: CC(=O)Oc1ccc(C=CC(=O)O)cc1OC(C)=O
InChIKey: ZDIYGBWFISUTHI-UHFFFAOYSA-N
Molecular formula: C13H12O6
Average molar mass: 264.23 g/mol
Monoisotopic mass: 264.0633881

Overview

structure in first source

Names & identifiers

Preferred name: 3,4-Diacetoxycinnamic acid
IUPAC: 3-(3,4-diacetyloxyphenyl)prop-2-enoic acid
English name: 3-[3,4-bis(acetoxy)phenyl]acrylic acid
Molecular formula: C13H12O6
Molecular weight: 264.23

Names & synonyms

3,4-Diacetoxycinnamic acid13788-48-2DTXSID201311828RefChem:910581DTXCID1017416483-(3,4-Diacetoxyphenyl)acrylic acid3-[3,4-BIS(ACETYLOXY)PHENYL]PROP-2-ENOIC ACID2-Propenoic acid, 3-[3,4-bis(acetyloxy)phenyl]-O,O'-Diacetylcaffeic acidSCHEMBL2294216AKOS030240907DB-315033

Show more names

3-[3,4-bis(acetoxy)phenyl]acrylic acid

3-[3,4-Bis(acetyloxy)phenyl]propenoic acid

Database identifiers

CAS: 13788-48-2
PubChem CID: 99103
DTXSID: DTXSID201311828
EC Number: 237-446-2

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 89.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 387

Physicochemical properties

Boiling point: 444.471 · 444.471±40.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.319 · 1.319±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.263 · 4.263±0.10(predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501