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5-Benzoylvaleric Acid
CAS: 4144-62-1 | C12H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4144-62-1
Molecular Formula:
C12H14O3
Molecular Mass:
206.24 g/mol
Names and Synonyms:
5-Benzoylvaleric Acid
Benzenehexanoic acid, ε-oxo-
Valeric acid, 5-benzoyl-
ε-Oxobenzenehexanoic acid
5-Benzoylvaleric acid
δ-Benzoylvaleric acid
6-Oxo-6-phenylhexanoic acid
5-Benzoylpentanoic acid
NSC 11351
Identifiers:
SMILES:
O=C(O)CCCCC(=O)c1ccccc1
InChI:
InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)
Key Properties
Boiling Point
78 °C
CAS Common Chemistry
Melting Point
77-78 °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 | 206.24 g/mol | CAS Common Chemistry |
| 206.24100000000004 g/mol | RDKit | |
| 206.094294308 g/mol | RDKit | |
| Boiling Point | 78 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=AIEMSTCGCMIJTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | 5-Benzoylvaleric acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.5143000000000004 | RDKit |
| Molar Refractivity | 56.876300000000036 | RDKit |
