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Molecule
5-Oxohexanoic Acid
CAS: 3128-06-1 · C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3128-06-1
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
3128-06-1
SMILES
CC(=O)CCCC(=O)O
InChI Key
MGTZCLMLSSAXLD-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
Names and Synonyms
- 5-Oxohexanoic Acid Synonym
- Caproic acid, δ-oxo- Synonym
- 5-Oxohexanoic acid Synonym
- 5-Ketohexanoic acid Synonym
- δ-Ketocaproic acid Synonym
- γ-Acetylbutyric acid Synonym
- δ-Oxocaproic acid Synonym
- 4-Acetylbutyric acid Synonym
- 5-Ketocaproic acid Synonym
- 5-Oxocaproic acid Synonym
- δ-Ketohexanoic acid Synonym
- NSC 5281 Synonym
- Hexanoic acid, 5-oxo- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1100 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 274.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=MGTZCLMLSSAXLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.5 °C | CAS Common Chemistry |
| Name | 5-Oxohexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.8303 | RDKit |
| Molar Refractivity | 32.167799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 130.06299418 g/mol | RDKit |
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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Quick conversion
MW = 130.14 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
