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Molecule
2-Octanone
CAS: 111-13-7 · C8H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-13-7
- Molecular Formula
- C8H16O
- Molecular Mass
- 128.22 g/mol
Identifiers
CAS Registry Number
111-13-7
SMILES
CCCCCCC(C)=O
InChI Key
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
Names and Synonyms
- 2-Octanone Synonym
- 2-Octanone Synonym
- Hexyl methyl ketone Synonym
- Methyl hexyl ketone Synonym
- Methyl n-hexyl ketone Synonym
- n-Hexyl methyl ketone Synonym
- 2-Oxooctane Synonym
- NSC 3712 Synonym
- NSC 5936 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | 2-Octanone | CAS Common Chemistry |
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.215 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.820 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Octanone | CAS Common Chemistry |
| Boiling Point | 172-173 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPVFWPFBNIEHGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16 °C | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.5458000000000007 | RDKit |
| 2.5458 | RDKit | |
| 2.78 | chempirical lib | |
| Molar Refractivity | 39.440000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 128.120115132 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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MW = 128.22 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O.
