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(S)-Mandelic Acid
CAS: 17199-29-0 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17199-29-0
Molecular Formula:
C8H8O3
Molecular Weight:
152.149 g/mol
Names and Synonyms:
(S)-Mandelic Acid
Benzeneacetic acid, α-hydroxy-, (αS)-
Mandelic acid, L-(+)-
Benzeneacetic acid, α-hydroxy-, (S)-
(αS)-α-Hydroxybenzeneacetic acid
L-Mandelic acid
(S)-Mandelic acid
(+)-Mandelic acid
(S)-(+)-Mandelic acid
(+)-(S)-Mandelic acid
(S)-α-Hydroxybenzeneacetic acid
L-(+)-Mandelic acid
(+)-α-Hydroxyphenylacetic acid
(S)-(+)-Hydroxyphenylacetic acid
(S)-2-Hydroxy-2-(phenyl)ethanoic acid
(S)-2-Hydroxy-2-phenylacetic acid
(2S)-2-Hydroxy-2-(phenyl)ethanoic acid
(S)-α-Hydroxyphenylacetic acid
(S)-Amygdalic acid
(2S)-2-Hydroxy-2-phenylacetic acid
Identifiers:
SMILES:
O=C(O)[C@@H](O)c1ccccc1
InChI:
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.149 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.04734411599998 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 57.53 Ų | RDKit |
| Physical Properties | LogP | 0.8046 | RDKit |
| molecular_mass | 152.15 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)C(O)C=1C=CC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N | Legacy Database | |
| cas-melting-point | 134 °C | Legacy Database | |
| cas-name | (S)-Mandelic acid | Legacy Database | |
| Molar | Molar Refractivity | 39.03760000000002 | RDKit |
