Name
Caffeic acid dimethyl ether
CAS
2316-26-9
HMDB ID
Synonyms
(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid
(2E)-3-(3,4-dimethoxyphenyl)acrylic acid
(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
(E)-3',4'-Dimethoxycinnamic acid
(E)-3,4-Dimethoxycinnamic acid
3, 4-Dimethoxycinnamic acid
3,4-Dimethoxy-Cinnamic acid
3,4-Dimethoxy-trans-cinnamic acid
3,4-Dimethoxycinnamic acid
3,4-Dimethoxycinnamic acid, 8CI
3,4-Dimethoxycinnamic acid, predominantly trans
3,4-Dimethoxyphenyl-2-propenoic acid
3-(3,4-Dimethoxyphenyl)-(E)-2-Propenoic acid
3-(3,4-Dimethoxyphenyl)-2-Propenoic acid
3-(3,4-Dimethoxyphenyl)-2-propenoic acid, 9CI
3-(3,4-Dimethoxyphenyl)propenoic acid
Caffeic acid dimethyl ether
Dimethyl caffeic acid
Dimethylcaffeic acid
E)-3,4-Dimethoxycinnamic acid
Molecular formula
C11H12O4
Average molecular weight
208.21
Monoisotopic mass of parent ion
208.0736
Verified Purity
98%
Solubility
N/A
Spectra
Chromatogram
N/A
Find the volume
mg
g/mol
mM
Find the weight
mM
g/mol
mL
Find the concentration
g/mol
mL
mg
(%)
Chloroform
100
80
60
40
20
0
0
20
40
60
80
100
MeOH
(%)
(%)
H2O
100
80
60
40
20
0
0
20
40
60
80
100
MeOH
(%)
(%)
H2O
100
80
60
40
20
0
0
20
40
60
80
100
DMSO
(%)
H2O (pH)
9
8
7
6
5
4
3
Information
Version
5.0
Status
Detected but not Quantified
HMDB Name
3-(3,4-Dimethoxyphenyl)-2-propenoic acid
Structure
SMILES
COC1=C(OC)C=C(\C=C\C(O)=O)C=C1
Description
3-(3,4-Dimethoxyphenyl)-2-propenoic acid is found in beverages. 3-(3,4-Dimethoxyphenyl)-2-propenoic acid is found in kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002
Physical Properties
State
Solid
Experimental Properties
Property
Value
Reference
Melting Point
180 - 181.5 °C
Boiling Point
Water Solubility
989.3 mg/L @ 25 °C (est)
The Good Scents Company Information System
LogP
Biological Properties
Cellular Locations
Cytoplasm
Extracellular
Biospecimen Locations
Blood
Urine
Tissue Locations
N/A
Normal Concentrations
Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
Blood
Detected and Quantified
0.465 +/- 0.064 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.568 +/- 0.054 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.419 +/- 0.06 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.523 +/- 0.146 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.572 +/- 0.034 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.674 +/- 0.043 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.564 +/- 0.061 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.564 +/- 0.062 uM
Adult (>18 years old)
Male
Normal
Urine
Detected and Quantified
0.166 +/- 0.019 umol/mmol creatinine
Adult (>18 years old)
Male
Normal
Abnormal Concentrations
Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
None available
Spectra
Type
Description
View
Predicted GC-MS
3-(3,4-Dimethoxyphenyl)-2-propenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive
splash10-01ox-0910000000-eeb5b1709ec7624fdb7f
Predicted GC-MS
splash10-02mi-7490000000-edf5b2b209c673b4df3e
Predicted GC-MS
3-(3,4-Dimethoxyphenyl)-2-propenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive
Predicted LC-MS/MS
splash10-0a4l-0970000000-369346126e3564c55797
Predicted LC-MS/MS
splash10-08fu-0910000000-9e0e50d0d6030e69901a
Predicted LC-MS/MS
splash10-071i-3900000000-5205ddde3fd807f95586
Predicted LC-MS/MS
splash10-0a4i-0290000000-64b73c7fb097501a5bac
Predicted LC-MS/MS
splash10-0a4i-0950000000-9e26b1adf0ca2a461f0f
Predicted LC-MS/MS
splash10-06r5-1900000000-99c1208279666ccbed09
Pathways
Name
SMPDB / Pathwhiz
KEGG
None available