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(±)-Methyl Mandelate
CAS: 4358-87-6 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4358-87-6
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
(±)-Methyl Mandelate
Benzeneacetic acid, α-hydroxy-, methyl ester
Mandelic acid, methyl ester, DL-
Benzeneacetic acid, α-hydroxy-, methyl ester, (±)-
Methyl DL-mandelate
(±)-Methyl mandelate
Methyl (RS)-α-hydroxybenzeneacetate
(±)-Mandelic acid methyl ester
Methyl (±)-α-hydroxyphenylacetate
Methyl mandelate
Methyl 2-hydroxy-2-phenylacetate
Methyl phenylglycolate
Methyl α-hydroxyphenylacetate
Methyl (hydroxy)(phenyl)acetate
α-Hydroxybenzeneacetic acid methyl ester
Methyl 2-hydroxy-2-phenylethanoate
NSC 6539
2-Hydroxy-2-phenylethanoic acid methyl ester
Identifiers:
SMILES:
COC(=O)C(O)c1ccccc1
InChI:
InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
Key Properties
Boiling Point
100-104 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
58 °C
CAS Common Chemistry
Density
1.13 g/cm³
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 | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1284 g/cm3 @ Temp: 70 °C | CAS Common Chemistry | |
| Boiling Point | 100-104 °C @ Press: 1 Torr | 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 |
| Molar Refractivity | 43.41780000000003 | RDKit |
