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Molecule
3,4-Diethoxybenzeneacetic Acid
CAS: 38464-04-9 · C12H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38464-04-9
- Molecular Formula
- C12H16O4
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
38464-04-9
SMILES
CCOc1ccc(CC(=O)O)cc1OCC
InChI Key
FIKUHWAANCXBGJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)
Names and Synonyms
- 3,4-Diethoxybenzeneacetic Acid Synonym
- Benzeneacetic acid, 3,4-diethoxy- Synonym
- Acetic acid, (3,4-diethoxyphenyl)- Synonym
- 3,4-Diethoxybenzeneacetic acid Synonym
- 3,4-Diethoxyphenylacetic acid Synonym
- 2-(3,4-Diethoxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.25599999999997 g/mol | RDKit | |
| 224.256 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(OCC)C(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FIKUHWAANCXBGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-80 °C | CAS Common Chemistry |
| Name | 3,4-Diethoxybenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 2.1111 | RDKit |
| 2.15 | chempirical lib | |
| Molar Refractivity | 60.11980000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 224.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 224.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O4.
