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Molecule
(±)-Ethyl Mandelate
CAS: 774-40-3 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 774-40-3
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
774-40-3
SMILES
CCOC(=O)C(O)c1ccccc1
InChI Key
SAXHIDRUJXPDOD-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
Names and Synonyms
- (±)-Ethyl Mandelate Synonym
- Benzeneacetic acid, α-hydroxy-, ethyl ester Synonym
- Mandelic acid, ethyl ester Synonym
- Ethyl mandelate Synonym
- Ethyl phenylglycolate Synonym
- DL-Ethyl mandelate Synonym
- dl-Mandelic acid ethyl ester Synonym
- (±)-Ethyl mandelate Synonym
- DL-Mandelic acid ethyl ester Synonym
- (±)-α-Hydroxybenzeneacetic acid ethyl ester Synonym
- (±)-Mandelic acid ethyl ester Synonym
- Ethyl hydroxy(phenyl)acetate Synonym
- Ethyl α-hydroxyphenylacetate Synonym
- NSC 5307 Synonym
- Ethyl 2-hydroxy-2-phenylacetate Synonym
- Ethyl α-hydroxybenzeneacetate Synonym
- Ethyl amygdalate Synonym
- Ethyl 2-phenyl-2-hydroxyacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.203 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 |
| 1.2831 | RDKit | |
| Molar Refractivity | 48.03480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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.
External Resources
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MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
