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Molecule
3′,4′-Methylenedioxycinnamic Acid
CAS: 2373-80-0 · C10H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2373-80-0
- Molecular Formula
- C10H8O4
- Molecular Mass
- 192.17 g/mol
Identifiers
CAS Registry Number
2373-80-0
SMILES
O=C(O)C=Cc1ccc2c(c1)OCO2
InChI Key
QFQYZMGOKIROEC-UHFFFAOYSA-N
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)
Names and Synonyms
- 3′,4′-Methylenedioxycinnamic Acid Systematic Name
- 2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)- Synonym
- 3,4-(Methylenedioxy)cinnamic acid Synonym
- 3-(3,4-Methylenedioxyphenyl)propenoic acid Synonym
- Piperonylideneacetic acid Synonym
- 3′,4′-Methylenedioxycinnamic acid Synonym
- NSC 5953 Synonym
- 3-(1,3-Benzodioxol-5-yl)acrylic acid Synonym
- 3-(Benzodioxol-5-yl)acrylic acid Synonym
- Cinnamic acid, 3,4-(methylenedioxy)- Synonym
- 3-(1,3-Benzodioxol-5-yl)-2-propenoic acid Synonym
- 3,4-(Methylenedioxy)benzene-3-acrylic acid Synonym
- Cinnamic acid, 3,4-[methylenebis(oxy)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| 192.16999999999996 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 |
| 55.76 Ų | RDKit | |
| LogP | 1.5131000000000001 | RDKit |
| 1.5131 | RDKit | |
| Molar Refractivity | 49.23480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 192.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 192.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O4.
