3,4,5-Trimethoxycinnamic acid

C₁₂H₁₄O₅CAS 20329-98-0238.24 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Ether

Properties

Molecular formula: C₁₂H₁₄O₅
Molar mass: 238.24 g/mol
Exact mass: 238.0841 Da
Melting point: 124–125 °C
logP: 1.81Crippen estimate
Polar surface area: 65.0 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 5
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation12.2% of notifiers
H317 May cause an allergic skin reaction87.8% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

20329-98-0

SMILES

COc1cc(/C=C/C(=O)O)cc(OC)c1OC

InChIKey

YTFVRYKNXDADBI-SNAWJCMRSA-N

InChI

InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

(E)-3,4,5-Trimethoxycinnamic acid
2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, (2E)-
Cinnamic acid, 3,4,5-trimethoxy-, (E)-
2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, (E)-
(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid
3,4,5-Trimethoxy-trans-cinnamic acid
(E)-3,4,5-Trimethoxyphenylacrylic acid
trans-3,4,5-Trimethoxycinnamic acid
(E)-3-(3,4,5-Trimethoxyphenyl)acrylic acid

Work with 3,4,5-Trimethoxycinnamic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3,4,5-Trimethoxycinnamic acid90-50-6Stereo not defined

Similar compounds

Sinapinic acid530-59-675 % similar 3,4-Dimethoxycinnamic acid14737-89-470 % similar 3′,4′-Dimethoxycinnamic acid2316-26-970 % similar 3-(3,5-Dimethoxyphenyl)-2-propenoic acid16909-11-867 % similar Ferulic acid1135-24-665 % similar Ferulic acid537-98-465 % similar 3-Bromo-4-hydroxy-5-methoxycinnamic acid6948-33-064 % similar Isoferulic acid537-73-561 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(2,4,5-Trimethoxyphenyl)-2-propenoic acid24160-53-0 4-(4'-Formyl-3'-methoxyphenoxy)butyric acid309964-23-6 3-(2,3,4-Trimethoxyphenyl)-2-propenoic acid33130-03-9

Elsewhere

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