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Molecule
3′,4′-Methylenedioxymandelic Acid
CAS: 27738-46-1 · C9H8O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27738-46-1
- Molecular Formula
- C9H8O5
- Molecular Mass
- 196.16 g/mol
Identifiers
CAS Registry Number
27738-46-1
SMILES
O=C(O)C(O)c1ccc2c(c1)OCO2
InChI Key
CLUJFRCEPFNVHW-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)
Names and Synonyms
- 3′,4′-Methylenedioxymandelic Acid Systematic Name
- 1,3-Benzodioxole-5-acetic acid, α-hydroxy- Synonym
- Mandelic acid, 3,4-(methylenedioxy)- Synonym
- α-Hydroxy-1,3-benzodioxole-5-acetic acid Synonym
- 3,4-(Methylenedioxy)mandelic acid Synonym
- 3,4-(Methylenedioxy)benzeneglycolic acid Synonym
- 3′,4′-Methylenedioxymandelic acid Synonym
- 2-Hydroxy-2-(3,4-methylenedioxyphenyl)acetic acid Synonym
- 2-(2H-1,3-Benzodioxol-5-yl)-2-hydroxyacetic acid Synonym
- 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.16 g/mol | CAS Common Chemistry |
| 196.15799999999996 g/mol | RDKit | |
| 196.158 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CLUJFRCEPFNVHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3′,4′-Methylenedioxymandelic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| 75.99 Ų | RDKit | |
| LogP | 0.5333 | RDKit |
| Molar Refractivity | 45.160600000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 196.03717335599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 196.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O5.
