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Molecule
(-)-Ethyl Mandelate
CAS: 10606-72-1 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10606-72-1
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
10606-72-1
SMILES
CCOC(=O)[C@H](O)c1ccccc1
InChI Key
SAXHIDRUJXPDOD-SECBINFHSA-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/t9-/m1/s1
Names and Synonyms
- (-)-Ethyl Mandelate Synonym
- Benzeneacetic acid, α-hydroxy-, ethyl ester, (αR)- Synonym
- Mandelic acid, ethyl ester, (R)- Synonym
- Benzeneacetic acid, α-hydroxy-, ethyl ester, (R)- Synonym
- (R)-(-)-Ethyl mandelate Synonym
- D-(-)-Ethyl mandelate Synonym
- Ethyl (R)-mandelate Synonym
- Ethyl (R)-α-hydroxybenzeneacetate Synonym
- (-)-α-Hydroxybenzeneacetic acid ethyl ester Synonym
- D-(-)-Mandelic acid ethyl ester Synonym
- (-)-Mandelic acid ethyl ester Synonym
- (R)-(-)-Mandelic acid ethyl ester Synonym
- (αR)-α-Hydroxybenzeneacetic acid ethyl ester Synonym
- (-)-Ethyl mandelate Synonym
- (R)-α-Hydroxybenzeneacetic acid ethyl ester Synonym
- (R)-Ethyl (hydroxy)(phenyl)acetate Synonym
- Ethyl (R)-2-hydroxy-2-phenylacetate 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 | |
| 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/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SAXHIDRUJXPDOD-SECBINFHSA-N | 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 |
| Boiling Point | 101-103 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
