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Molecule
1-Phenylcyclopentanecarboxylic Acid
CAS: 77-55-4 · C12H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77-55-4
- Molecular Formula
- C12H14O2
- Molecular Mass
- 190.24 g/mol
Identifiers
CAS Registry Number
77-55-4
SMILES
O=C(O)C1(c2ccccc2)CCCC1
InChI Key
RHPCYZLXNNRRMB-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-Phenylcyclopentanecarboxylic Acid Synonym
- Cyclopentanecarboxylic acid, 1-phenyl- Synonym
- 1-Phenylcyclopentanecarboxylic acid Synonym
- 1-Phenylcyclopentane-1-carboxylic acid Synonym
- NSC 19462 Synonym
- 1-Phenylcyclopentan-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.24199999999993 g/mol | RDKit | |
| 190.242 g/mol | RDKit | |
| 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 |
| 2.583 | RDKit | |
| 2.48 | chempirical lib | |
| Molar Refractivity | 54.22380000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 190.099379688 g/mol | RDKit |
| Boiling Point | 107-108 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 190.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O2.
