Back to Search
3,4-Diethoxybenzeneacetic Acid
CAS: 38464-04-9 | C12H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38464-04-9
Molecular Formula:
C12H16O4
Molecular Mass:
224.26 g/mol
Names and Synonyms:
3,4-Diethoxybenzeneacetic Acid
Benzeneacetic acid, 3,4-diethoxy-
Acetic acid, (3,4-diethoxyphenyl)-
3,4-Diethoxybenzeneacetic acid
3,4-Diethoxyphenylacetic acid
2-(3,4-Diethoxyphenyl)acetic acid
Identifiers:
SMILES:
CCOc1ccc(CC(=O)O)cc1OCC
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)
Key Properties
Melting Point
79-80 °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 | 224.26 g/mol | CAS Common Chemistry |
| 224.25599999999997 g/mol | RDKit | |
| 224.104858992 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 |
| LogP | 2.1111 | RDKit |
| Molar Refractivity | 60.11980000000003 | RDKit |
