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1-Phenylcyclohexanecarboxylic Acid
CAS: 1135-67-7 | C13H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1135-67-7
Molecular Formula:
C13H16O2
Molecular Mass:
204.27 g/mol
Names and Synonyms:
1-Phenylcyclohexanecarboxylic Acid
1-Phenylcyclohexane-1-carboxylic acid
Cyclohexanecarboxylic acid, 1-phenyl-
1-Phenylcyclohexanecarboxylic acid
NSC 401913
Identifiers:
SMILES:
O=C(O)C1(c2ccccc2)CCCCC1
InChI:
InChI=1S/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)
Key Properties
Melting Point
121 °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 |
| 204.26899999999992 g/mol | RDKit | |
| 204.115029752 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C=2C=CC=CC2)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=QXXHHHWXFHPNOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | 1-Phenylcyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.9731000000000014 | RDKit |
| Molar Refractivity | 58.84080000000004 | RDKit |
