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Δ-Oxobenzenepentanoic Acid
CAS: 1501-05-9 | C11H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1501-05-9
Molecular Formula:
C11H12O3
Molecular Mass:
192.21 g/mol
Names and Synonyms:
Δ-Oxobenzenepentanoic Acid
Benzenepentanoic acid, δ-oxo-
Butyric acid, 4-benzoyl-
δ-Oxobenzenepentanoic acid
4-Benzoylbutyric acid
γ-Benzoylbutyric acid
5-Oxo-5-phenylpentanoic acid
5-Phenyl-5-oxopentanoic acid
5-Oxo-5-phenylvaleric acid
4-Benzoylbutanoic acid
5-Phenyl-5-oxovaleric acid
NSC 10139
Identifiers:
SMILES:
O=C(O)CCCC(=O)c1ccccc1
InChI:
InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
Key Properties
Melting Point
126.5-128 °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 | 192.21 g/mol | CAS Common Chemistry |
| 192.21400000000003 g/mol | RDKit | |
| 192.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SHKWSBAVRQZYLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126.5-128 °C | CAS Common Chemistry |
| Name | δ-Oxobenzenepentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.1242 | RDKit |
| Molar Refractivity | 52.25930000000003 | RDKit |
