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1,3-Benzodioxole-5-Propanoic Acid
CAS: 2815-95-4 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2815-95-4
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
1,3-Benzodioxole-5-Propanoic Acid
1,3-Benzodioxole-5-propanoic acid
3,4-Methylenedioxydihydrocinnamic acid
3-[Benzo[1,3]dioxol-5-yl]propionic acid
3-(Benzodioxol-5-yl)propionic acid
3-(Benzo[d][1,3]dioxol-5-yl)propanoic acid
3-(1,3-Benzodioxol-5-yl)propanoic acid
3-(1,3-Dioxaindan-5-yl)propanoic acid
Hydrocinnamic acid, 3,4-(methylenedioxy)-
3-(3,4-Methylenedioxyphenyl)propionic acid
3,4-(Methylenedioxy)hydrocinnamic acid
1,3-Benzodioxole-5-propionic acid
NSC 55524
Identifiers:
SMILES:
O=C(O)CCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)
Key Properties
Melting Point
81-85 °C
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 | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UIYJGLLTSVRSBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-85 °C | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.4325 | RDKit |
| Molar Refractivity | 48.52180000000003 | RDKit |
