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Molecule
3-Hexanone
CAS: 589-38-8 · C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 589-38-8
- Molecular Formula
- C6H12O
- Molecular Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
589-38-8
SMILES
CCCC(=O)CC
InChI Key
PFCHFHIRKBAQGU-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
Names and Synonyms
- 3-Hexanone Systematic Name
- 3-Hexanone Synonym
- Ethyl propyl ketone Synonym
- 3-Oxohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.16 g/mol | CAS Common Chemistry |
| 100.16099999999999 g/mol | RDKit | |
| 100.161 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.816 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Hexanone | CAS Common Chemistry |
| Boiling Point | 123.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFCHFHIRKBAQGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -55.5 °C | CAS Common Chemistry |
| Name | 3-Hexanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7656 | RDKit |
| Molar Refractivity | 30.20599999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 100.088815004 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 = 100.16 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
