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Molecule
Ζ-Oxobenzeneheptanoic Acid
CAS: 7472-43-7 · C13H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7472-43-7
- Molecular Formula
- C13H16O3
- Molecular Mass
- 220.27 g/mol
Identifiers
CAS Registry Number
7472-43-7
SMILES
O=C(O)CCCCCC(=O)c1ccccc1
InChI Key
DOQWHEUDAHLEPT-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O3/c14-12(11-7-3-1-4-8-11)9-5-2-6-10-13(15)16/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)
Names and Synonyms
- Ζ-Oxobenzeneheptanoic Acid Common Name
- Benzeneheptanoic acid, ζ-oxo- Synonym
- Hexanoic acid, 6-benzoyl- Synonym
- ζ-Oxobenzeneheptanoic acid Synonym
- 7-Oxo-7-phenylheptanoic acid Synonym
- 7-Phenyl-7-oxoheptanoic acid Synonym
- 6-Benzoylhexanoic acid Synonym
- NSC 401949 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.26800000000003 g/mol | RDKit | |
| 220.268 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O3/c14-12(11-7-3-1-4-8-11)9-5-2-6-10-13(15)16/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=DOQWHEUDAHLEPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | ζ-Oxobenzeneheptanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.9044000000000016 | RDKit |
| 2.9044 | RDKit | |
| Molar Refractivity | 61.49330000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 220.109944372 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 = 220.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O3.
