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Molecule
6-Oxoheptanoic Acid
CAS: 3128-07-2 · C7H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3128-07-2
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
3128-07-2
SMILES
CC(=O)CCCCC(=O)O
InChI Key
IZOQMUVIDMLRDC-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
Names and Synonyms
- 6-Oxoheptanoic Acid Synonym
- Heptanoic acid, 6-oxo- Synonym
- 6-Oxoheptanoic acid Synonym
- 6-Ketoheptanoic acid Synonym
- ε-Oxoenanthic acid Synonym
- Acetovaleric acid Synonym
- 6-Oxoenanthic acid Synonym
- 5-Acetylvaleric acid Synonym
- ε-Ketoheptanoic acid Synonym
- NSC 167591 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| 144.17000000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IZOQMUVIDMLRDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | 6-Oxoheptanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 1.2204 | RDKit |
| Molar Refractivity | 36.78479999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 144.078644244 g/mol | RDKit |
| Boiling Point | 166-167 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 144.17 g/mol. Edit any field — others recompute live.
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