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Molecule
(±)-Methyl Mandelate
CAS: 4358-87-6 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4358-87-6
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
4358-87-6
SMILES
COC(=O)C(O)c1ccccc1
InChI Key
ITATYELQCJRCCK-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
Names and Synonyms
- (±)-Methyl Mandelate Synonym
- Benzeneacetic acid, α-hydroxy-, methyl ester Synonym
- Mandelic acid, methyl ester, DL- Synonym
- Benzeneacetic acid, α-hydroxy-, methyl ester, (±)- Synonym
- Methyl DL-mandelate Synonym
- (±)-Methyl mandelate Synonym
- Methyl (RS)-α-hydroxybenzeneacetate Synonym
- (±)-Mandelic acid methyl ester Synonym
- Methyl (±)-α-hydroxyphenylacetate Synonym
- Methyl mandelate Synonym
- Methyl 2-hydroxy-2-phenylacetate Synonym
- Methyl phenylglycolate Synonym
- Methyl α-hydroxyphenylacetate Synonym
- Methyl (hydroxy)(phenyl)acetate Synonym
- α-Hydroxybenzeneacetic acid methyl ester Synonym
- Methyl 2-hydroxy-2-phenylethanoate Synonym
- NSC 6539 Synonym
- 2-Hydroxy-2-phenylethanoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1284 g/cm3 @ 70 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ITATYELQCJRCCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | (±)-Methyl mandelate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.8929999999999998 | RDKit |
| 0.893 | RDKit | |
| Molar Refractivity | 43.41780000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
| Boiling Point | 100-104 °C @ 1 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 |
|---|
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 = 166.18 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
