Back to Search
Ζ-Oxobenzeneheptanoic Acid
CAS: 7472-43-7 | C13H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7472-43-7
Molecular Formula:
C13H16O3
Molecular Mass:
220.27 g/mol
Names and Synonyms:
Ζ-Oxobenzeneheptanoic Acid
Benzeneheptanoic acid, ζ-oxo-
Hexanoic acid, 6-benzoyl-
ζ-Oxobenzeneheptanoic acid
7-Oxo-7-phenylheptanoic acid
7-Phenyl-7-oxoheptanoic acid
6-Benzoylhexanoic acid
NSC 401949
Identifiers:
SMILES:
O=C(O)CCCCCC(=O)c1ccccc1
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)
Key Properties
Melting Point
82-83 °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 | 220.27 g/mol | CAS Common Chemistry |
| 220.26800000000003 g/mol | RDKit | |
| 220.109944372 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 |
| Molar Refractivity | 61.49330000000004 | RDKit |
