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3′,4′-Methylenedioxycinnamic Acid
CAS: 2373-80-0 | C10H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2373-80-0
Molecular Formula:
C10H8O4
Molecular Mass:
192.17 g/mol
Names and Synonyms:
3′,4′-Methylenedioxycinnamic Acid
2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-
3,4-(Methylenedioxy)cinnamic acid
3-(3,4-Methylenedioxyphenyl)propenoic acid
Piperonylideneacetic acid
3′,4′-Methylenedioxycinnamic acid
NSC 5953
3-(1,3-Benzodioxol-5-yl)acrylic acid
3-(Benzodioxol-5-yl)acrylic acid
Cinnamic acid, 3,4-(methylenedioxy)-
3-(1,3-Benzodioxol-5-yl)-2-propenoic acid
3,4-(Methylenedioxy)benzene-3-acrylic acid
Cinnamic acid, 3,4-[methylenebis(oxy)]-
Identifiers:
SMILES:
O=C(O)C=Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)
Key Properties
Melting Point
243 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| 192.16999999999996 g/mol | RDKit | |
| 192.042258736 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QFQYZMGOKIROEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C (decomp) | CAS Common Chemistry |
| Name | 3′,4′-Methylenedioxycinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.5131000000000001 | RDKit |
| Molar Refractivity | 49.23480000000002 | RDKit |
