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1-Phenylcyclopentanecarboxylic Acid
CAS: 77-55-4 | C12H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-55-4
Molecular Formula:
C12H14O2
Molecular Mass:
190.24 g/mol
Names and Synonyms:
1-Phenylcyclopentanecarboxylic Acid
Cyclopentanecarboxylic acid, 1-phenyl-
1-Phenylcyclopentanecarboxylic acid
1-Phenylcyclopentane-1-carboxylic acid
NSC 19462
1-Phenylcyclopentan-1-carboxylic acid
Identifiers:
SMILES:
O=C(O)C1(c2ccccc2)CCCC1
InChI:
InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
Key Properties
Boiling Point
107-108 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
158-159 °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 | 190.24 g/mol | CAS Common Chemistry |
| 190.24199999999993 g/mol | RDKit | |
| 190.099379688 g/mol | RDKit | |
| Boiling Point | 107-108 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1(C=2C=CC=CC2)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=RHPCYZLXNNRRMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Name | 1-Phenylcyclopentanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.583000000000001 | RDKit |
| Molar Refractivity | 54.22380000000003 | RDKit |
