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2-Cyclopentyl-2-Phenylacetic Acid
CAS: 3900-93-4 | C13H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3900-93-4
Molecular Formula:
C13H16O2
Molecular Mass:
204.27 g/mol
Names and Synonyms:
2-Cyclopentyl-2-Phenylacetic Acid
Benzeneacetic acid, α-cyclopentyl-
Cyclopentaneacetic acid, α-phenyl-
α-Cyclopentylbenzeneacetic acid
Acetic acid, cyclopentylphenyl-
Cyclopentylphenylacetic acid
α-Phenylcyclopentaneacetic acid
2-Cyclopentyl-2-phenylacetic acid
A-Cyclopentylbenzeneacetic acid
NSC 68311
Identifiers:
SMILES:
O=C(O)C(c1ccccc1)C1CCCC1
InChI:
InChI=1S/C13H16O2/c14-13(15)12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15)
Key Properties
Melting Point
103 °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 | 204.27 g/mol | CAS Common Chemistry |
| 204.26899999999995 g/mol | RDKit | |
| 204.115029752 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)C2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c14-13(15)12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=BCJIDGDYYYBNNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | 2-Cyclopentyl-2-phenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.0450000000000017 | RDKit |
| Molar Refractivity | 58.77680000000004 | RDKit |
