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(3E)-4-(1,3-Benzodioxol-4-Yl)-3-Butenoic Acid
CAS: 184360-97-2 | C11H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
184360-97-2
Molecular Formula:
C11H10O4
Molecular Mass:
206.20 g/mol
Names and Synonyms:
(3E)-4-(1,3-Benzodioxol-4-Yl)-3-Butenoic Acid
3-Butenoic acid, 4-(1,3-benzodioxol-4-yl)-, (3E)-
3-Butenoic acid, 4-(1,3-benzodioxol-4-yl)-, (E)-
(3E)-4-(1,3-Benzodioxol-4-yl)-3-butenoic acid
Identifiers:
SMILES:
O=C(O)C/C=C/c1cccc2c1OCO2
InChI:
InChI=1S/C11H10O4/c12-10(13)6-2-4-8-3-1-5-9-11(8)15-7-14-9/h1-5H,6-7H2,(H,12,13)/b4-2+
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 | 206.20 g/mol | CAS Common Chemistry |
| 206.19699999999995 g/mol | RDKit | |
| 206.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=CC=1C=CC=C2OCOC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O4/c12-10(13)6-2-4-8-3-1-5-9-11(8)15-7-14-9/h1-5H,6-7H2,(H,12,13)/b4-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=ARZFDEQRBWNHES-DUXPYHPUSA-N | CAS Common Chemistry |
| Name | (3E)-4-(1,3-Benzodioxol-4-yl)-3-butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.9032 | RDKit |
| Molar Refractivity | 53.85180000000003 | RDKit |
