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Molecule
Benzenepentanoic Acid
CAS: 2270-20-4 · C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2270-20-4
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
2270-20-4
SMILES
O=C(O)CCCCc1ccccc1
InChI Key
BYHDDXPKOZIZRV-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
Names and Synonyms
- Benzenepentanoic Acid Common Name
- Benzenepentanoic acid Synonym
- Valeric acid, 5-phenyl- Synonym
- Valeric acid, δ-phenyl- Synonym
- Phenylvaleric acid Synonym
- 5-Phenylvaleric acid Synonym
- Phenylpentanoic acid Synonym
- 5-Phenylpentanoic acid Synonym
- δ-Phenylvaleric acid Synonym
- NSC 65637 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.23100000000002 g/mol | RDKit | |
| 178.231 g/mol | RDKit | |
| Boiling Point | 190 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=BYHDDXPKOZIZRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57.5 °C | CAS Common Chemistry |
| Name | Benzenepentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.484000000000001 | RDKit |
| 2.484 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 51.63280000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
