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O-Acetylmandelic Acid
CAS: 5438-68-6 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5438-68-6
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
O-Acetylmandelic Acid
Benzeneacetic acid, α-(acetyloxy)-
Mandelic acid, acetate
α-(Acetyloxy)benzeneacetic acid
O-Acetylmandelic acid
Acetoxyphenylacetic acid
2-Acetoxy-2-phenylacetic acid
Phenyl-α-acetoxyacetic acid
α-Acetoxyphenylacetic acid
DL-O-Acetylmandelic acid
NSC 14369
(±)-O-Acetylmandelic acid
2-(Acetyloxy)-2-phenylacetic acid
Identifiers:
SMILES:
CC(=O)OC(C(=O)O)c1ccccc1
InChI:
InChI=1S/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)
Key Properties
Melting Point
80 °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 | 194.19 g/mol | CAS Common Chemistry |
| 194.186 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC(=O)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OBCUSTCTKLTMBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | O-Acetylmandelic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 1.3754 | RDKit |
| Molar Refractivity | 48.58480000000002 | RDKit |
