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Molecule
Benzeneacetic Acid, 4-Hydroxy-, 2-(Dimethylamino)-2-Oxoethyl Ester
CAS: 59721-16-3 · C12H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59721-16-3
- Molecular Formula
- C12H15NO4
- Molecular Mass
- 237.26 g/mol
Identifiers
CAS Registry Number
59721-16-3
SMILES
CN(C)C(=O)COC(=O)Cc1ccc(O)cc1
InChI Key
QFOYXHSRNCTJOV-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO4/c1-13(2)11(15)8-17-12(16)7-9-3-5-10(14)6-4-9/h3-6,14H,7-8H2,1-2H3
Names and Synonyms
- Benzeneacetic Acid, 4-Hydroxy-, 2-(Dimethylamino)-2-Oxoethyl Ester Synonym
- Benzeneacetic acid, 4-hydroxy-, 2-(dimethylamino)-2-oxoethyl ester Synonym
- (Dimethylcarbamoyl)methyl 2-(4-hydroxyphenyl)acetate Synonym
- 2-(Dimethylamino)-2-oxoethyl 2-(4-hydroxyphenyl)acetate Synonym
- 2-Dimethylamino-2-oxoethyl 4-hydroxybenzeneacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.26 g/mol | CAS Common Chemistry |
| 237.255 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(=O)N(C)C)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO4/c1-13(2)11(15)8-17-12(16)7-9-3-5-10(14)6-4-9/h3-6,14H,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QFOYXHSRNCTJOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, 4-hydroxy-, 2-(dimethylamino)-2-oxoethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 0.5660999999999994 | RDKit |
| 0.5661 | RDKit | |
| Molar Refractivity | 61.46380000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 237.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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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.
External Resources
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MW = 237.26 g/mol. Edit any field — others recompute live.
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