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(±)-Ethyl Mandelate
CAS: 774-40-3 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
774-40-3
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
(±)-Ethyl Mandelate
Benzeneacetic acid, α-hydroxy-, ethyl ester
Mandelic acid, ethyl ester
Ethyl mandelate
Ethyl phenylglycolate
DL-Ethyl mandelate
dl-Mandelic acid ethyl ester
(±)-Ethyl mandelate
DL-Mandelic acid ethyl ester
(±)-α-Hydroxybenzeneacetic acid ethyl ester
(±)-Mandelic acid ethyl ester
Ethyl hydroxy(phenyl)acetate
Ethyl α-hydroxyphenylacetate
NSC 5307
Ethyl 2-hydroxy-2-phenylacetate
Ethyl α-hydroxybenzeneacetate
Ethyl amygdalate
Ethyl 2-phenyl-2-hydroxyacetate
Identifiers:
SMILES:
CCOC(=O)C(O)c1ccccc1
InChI:
InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
Key Properties
Boiling Point
150 °C
CAS Common Chemistry
Melting Point
35 °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 | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SAXHIDRUJXPDOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | (±)-Ethyl mandelate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.2831000000000001 | RDKit |
| Molar Refractivity | 48.03480000000003 | RDKit |
