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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
Names and Synonyms:
Benzenepentanoic Acid
Benzenepentanoic acid
Valeric acid, 5-phenyl-
Valeric acid, δ-phenyl-
Phenylvaleric acid
5-Phenylvaleric acid
Phenylpentanoic acid
5-Phenylpentanoic acid
δ-Phenylvaleric acid
NSC 65637
Identifiers:
SMILES:
O=C(O)CCCCc1ccccc1
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)
Key Properties
Boiling Point
190 °C
CAS Common Chemistry
Melting Point
57.5 °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 | 178.23 g/mol | CAS Common Chemistry |
| 178.23100000000002 g/mol | RDKit | |
| 178.099379688 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 |
| Molar Refractivity | 51.63280000000003 | RDKit |
