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Molecule
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
Identifiers
CAS Registry Number
2815-95-4
SMILES
O=C(O)CCc1ccc2c(c1)OCO2
InChI Key
UIYJGLLTSVRSBM-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,3-Benzodioxole-5-Propanoic Acid Systematic Name
- 1,3-Benzodioxole-5-propanoic acid Synonym
- 3,4-Methylenedioxydihydrocinnamic acid Synonym
- 3-[Benzo[1,3]dioxol-5-yl]propionic acid Synonym
- 3-(Benzodioxol-5-yl)propionic acid Synonym
- 3-(Benzo[d][1,3]dioxol-5-yl)propanoic acid Synonym
- 3-(1,3-Benzodioxol-5-yl)propanoic acid Synonym
- 3-(1,3-Dioxaindan-5-yl)propanoic acid Synonym
- Hydrocinnamic acid, 3,4-(methylenedioxy)- Synonym
- 3-(3,4-Methylenedioxyphenyl)propionic acid Synonym
- 3,4-(Methylenedioxy)hydrocinnamic acid Synonym
- 1,3-Benzodioxole-5-propionic acid Synonym
- NSC 55524 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.186 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 |
| 55.76 Ų | RDKit | |
| LogP | 1.4325 | RDKit |
| Molar Refractivity | 48.52180000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 194.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
