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Α-Cyclopentylmandelic Acid
CAS: 427-49-6 | C13H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
427-49-6
Molecular Formula:
C13H16O3
Molecular Mass:
220.27 g/mol
Names and Synonyms:
Α-Cyclopentylmandelic Acid
Benzeneacetic acid, α-cyclopentyl-α-hydroxy-
Mandelic acid, α-cyclopentyl-
α-Cyclopentyl-α-hydroxybenzeneacetic acid
Cyclopentylphenylglycolic acid
α-Cyclopentylmandelic acid
NSC 96637
2-Cyclopentyl-2-hydroxy-2-(phenyl)acetic acid
(±)-Cyclopentylmandelic acid
Cyclopentylhydroxyphenylacetic acid
Identifiers:
SMILES:
O=C(O)C(O)(c1ccccc1)C1CCCC1
InChI:
InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)
Key Properties
Melting Point
147-148 °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 | 220.27 g/mol | CAS Common Chemistry |
| 220.26799999999994 g/mol | RDKit | |
| 220.10994437199997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)(C=1C=CC=CC1)C2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=WFLUEQCOAQCQLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Name | α-Cyclopentylmandelic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.149 | RDKit |
| Molar Refractivity | 59.932600000000036 | RDKit |
