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Molecule
2-Cyclopentyl-2-Phenylacetic Acid
CAS: 3900-93-4 · C13H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3900-93-4
- Molecular Formula
- C13H16O2
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
3900-93-4
SMILES
O=C(O)C(c1ccccc1)C1CCCC1
InChI Key
BCJIDGDYYYBNNB-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Cyclopentyl-2-Phenylacetic Acid Synonym
- Benzeneacetic acid, α-cyclopentyl- Synonym
- Cyclopentaneacetic acid, α-phenyl- Synonym
- α-Cyclopentylbenzeneacetic acid Synonym
- Acetic acid, cyclopentylphenyl- Synonym
- Cyclopentylphenylacetic acid Synonym
- α-Phenylcyclopentaneacetic acid Synonym
- 2-Cyclopentyl-2-phenylacetic acid Synonym
- A-Cyclopentylbenzeneacetic acid Synonym
- NSC 68311 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.26899999999995 g/mol | RDKit | |
| 204.269 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 |
| 3.045 | RDKit | |
| 2.87 | chempirical lib | |
| Molar Refractivity | 58.77680000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 204.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 204.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O2.
