Back to Search
Molecule
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
Identifiers
CAS Registry Number
427-49-6
SMILES
O=C(O)C(O)(c1ccccc1)C1CCCC1
InChI Key
WFLUEQCOAQCQLP-UHFFFAOYSA-N
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)
Names and Synonyms
- Α-Cyclopentylmandelic Acid Synonym
- Benzeneacetic acid, α-cyclopentyl-α-hydroxy- Synonym
- Mandelic acid, α-cyclopentyl- Synonym
- α-Cyclopentyl-α-hydroxybenzeneacetic acid Synonym
- Cyclopentylphenylglycolic acid Synonym
- α-Cyclopentylmandelic acid Synonym
- NSC 96637 Synonym
- 2-Cyclopentyl-2-hydroxy-2-(phenyl)acetic acid Synonym
- (±)-Cyclopentylmandelic acid Synonym
- Cyclopentylhydroxyphenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.26799999999994 g/mol | RDKit | |
| 220.268 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 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 220.10994437199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 220.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O3.
