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3-Ethoxy-4-(Ethoxycarbonyl)Benzeneacetic Acid
CAS: 99469-99-5 | C13H16O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99469-99-5
Molecular Formula:
C13H16O5
Molecular Mass:
252.27 g/mol
Names and Synonyms:
3-Ethoxy-4-(Ethoxycarbonyl)Benzeneacetic Acid
Benzeneacetic acid, 3-ethoxy-4-(ethoxycarbonyl)-
3-Ethoxy-4-(ethoxycarbonyl)benzeneacetic acid
[3-Ethoxy-4-(ethoxycarbonyl)phenyl]acetic acid
Ethyl 4-carboxymethyl-2-ethoxybenzoate
2-[3-Ethoxy-4-(ethoxycarbonyl)phenyl]acetic acid
Identifiers:
SMILES:
CCOC(=O)c1ccc(CC(=O)O)cc1OCC
InChI:
InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)
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 | 252.27 g/mol | CAS Common Chemistry |
| 252.26599999999993 g/mol | RDKit | |
| 252.099773612 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1OCC)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=OTGSESBEJUHCES-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethoxy-4-(ethoxycarbonyl)benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.83000000000001 Ų | RDKit |
| LogP | 1.8891 | RDKit |
| Molar Refractivity | 64.90730000000003 | RDKit |
