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10538-51-9 molecular structure
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(2E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid

ChemBase ID: 35859
Molecular Formular: C11H12O4
Molecular Mass: 208.21058
Monoisotopic Mass: 208.07355886
SMILES and InChIs

SMILES:
C(=C\C(=O)O)/c1c(ccc(c1)OC)OC
Canonical SMILES:
COc1ccc(cc1/C=C/C(=O)O)OC
InChI:
InChI=1S/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-3+
InChIKey:
JPQWWJZORKTMIZ-ZZXKWVIFSA-N

Cite this record

CBID:35859 http://www.chembase.cn/molecule-35859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
3-(2,5-dimethoxyphenyl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
3-(2,5-dimethoxyphenyl)prop-2-enoic acid
Synonyms
2,5-Dimethoxycinnamic acid, predominantly trans
(2E)-3-(2,5-Dimethoxyphenyl)acrylic acid
3-(2,5-Dimethoxyphenyl)prop-2-enoic acid
2,5-Dimethoxycinnamic acid +99%
3-(2,5-dimethoxyphenyl)prop-2-enoic acid
2,5-二甲氧基苯乙烯酸, 主要为反式
2,5-二甲氧基肉桂酸,主要为反式
CAS Number
10538-51-9
EC Number
234-114-9
MDL Number
MFCD00004378
PubChem SID
24848596
160999166
PubChem CID
697594

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8716776  H Acceptors
H Donor LogD (pH = 5.5) 0.1877387 
LogD (pH = 7.4) -1.4072495  Log P 1.8207437 
Molar Refractivity 55.9863 cm3 Polarizability 21.251213 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-150°C expand Show data source
148 - 150°C expand Show data source
148-150 °C(lit.) expand Show data source
148-150°C expand Show data source
Hydrophobicity(logP)
2.247 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
99% expand Show data source
Linear Formula
(CH3O)2C6H3CH=CHCO2H expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - OR5958 external link
Predominantly trans
Sigma Aldrich - 143596 external link
Packaging
25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 143596.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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