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Molecule
(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 Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
17199-29-0
SMILES
O=C(O)[C@@H](O)c1ccccc1
InChI Key
IWYDHOAUDWTVEP-ZETCQYMHSA-N
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
Names and Synonyms
- (S)-Mandelic Acid Synonym
- Benzeneacetic acid, α-hydroxy-, (αS)- Synonym
- Mandelic acid, L-(+)- Synonym
- Benzeneacetic acid, α-hydroxy-, (S)- Synonym
- (αS)-α-Hydroxybenzeneacetic acid Synonym
- L-Mandelic acid Synonym
- (S)-Mandelic acid Synonym
- (+)-Mandelic acid Synonym
- (S)-(+)-Mandelic acid Synonym
- (+)-(S)-Mandelic acid Synonym
- (S)-α-Hydroxybenzeneacetic acid Synonym
- L-(+)-Mandelic acid Synonym
- (+)-α-Hydroxyphenylacetic acid Synonym
- (S)-(+)-Hydroxyphenylacetic acid Synonym
- (S)-2-Hydroxy-2-(phenyl)ethanoic acid Synonym
- (S)-2-Hydroxy-2-phenylacetic acid Synonym
- (2S)-2-Hydroxy-2-(phenyl)ethanoic acid Synonym
- (S)-α-Hydroxyphenylacetic acid Synonym
- (S)-Amygdalic acid Synonym
- (2S)-2-Hydroxy-2-phenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.149 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | (S)-Mandelic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.8046 | RDKit |
| 0.88 | chempirical lib | |
| Molar Refractivity | 39.03760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.04734411599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
