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Molecule
2-Acetylcyclohexanone
CAS: 874-23-7 · C8H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 874-23-7
- Molecular Formula
- C8H12O2
- Molecular Mass
- 140.18 g/mol
Identifiers
CAS Registry Number
874-23-7
SMILES
CC(=O)C1CCCCC1=O
InChI Key
OEKATORRSPXJHE-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3
Names and Synonyms
- 2-Acetylcyclohexanone Systematic Name
- Cyclohexanone, 2-acetyl- Synonym
- 2-Acetylcyclohexanone Synonym
- α-Acetylcyclohexanone Synonym
- 2-Acetyl-1-cyclohexanone Synonym
- NSC 7713 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.18 g/mol | CAS Common Chemistry |
| 140.18200000000002 g/mol | RDKit | |
| 140.182 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.075 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C)C1C(=O)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OEKATORRSPXJHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-116 °C | CAS Common Chemistry |
| Name | 2-Acetylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.3347 | RDKit |
| Molar Refractivity | 37.646 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 140.083729624 g/mol | RDKit |
| Boiling Point | 111-112 °C @ 18 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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Quick conversion
MW = 140.18 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O2.
