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Molecule
3-Octanone
CAS: 106-68-3 · C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-68-3
- Molecular Formula
- C8H16O
- Molecular Mass
- 128.22 g/mol
Identifiers
CAS Registry Number
106-68-3
SMILES
CCCCCC(=O)CC
InChI Key
RHLVCLIPMVJYKS-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
Names and Synonyms
- 3-Octanone Synonym
- 3-Octanone Synonym
- Amyl ethyl ketone Synonym
- EAK Synonym
- Ethyl amyl ketone Synonym
- n-Octanone-3 Synonym
- Ethyl pentyl ketone Synonym
- Ethyl n-amyl ketone Synonym
- Ethyl n-pentyl ketone Synonym
- n-Amyl ethyl ketone Synonym
- 3-Oxooctane Synonym
- NSC 60161 Synonym
- 3-Octanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.21499999999997 g/mol | RDKit | |
| 128.215 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.820 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Octanone | CAS Common Chemistry |
| Canonical SMILES | O=C(CC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RHLVCLIPMVJYKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Octanone | 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 |
| Boiling Point | 167.5 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 128.22 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O.
