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Molecule
Δ-Oxobenzenepentanoic Acid
CAS: 1501-05-9 · C11H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1501-05-9
- Molecular Formula
- C11H12O3
- Molecular Mass
- 192.21 g/mol
Identifiers
CAS Registry Number
1501-05-9
SMILES
O=C(O)CCCC(=O)c1ccccc1
InChI Key
SHKWSBAVRQZYLE-UHFFFAOYSA-N
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)
Names and Synonyms
- Δ-Oxobenzenepentanoic Acid Common Name
- Benzenepentanoic acid, δ-oxo- Synonym
- Butyric acid, 4-benzoyl- Synonym
- δ-Oxobenzenepentanoic acid Synonym
- 4-Benzoylbutyric acid Synonym
- γ-Benzoylbutyric acid Synonym
- 5-Oxo-5-phenylpentanoic acid Synonym
- 5-Phenyl-5-oxopentanoic acid Synonym
- 5-Oxo-5-phenylvaleric acid Synonym
- 4-Benzoylbutanoic acid Synonym
- 5-Phenyl-5-oxovaleric acid Synonym
- NSC 10139 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.21400000000003 g/mol | RDKit | |
| 192.214 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 192.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 192.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3.
