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Molecule
Ethyl Isopropyl Ketone
CAS: 565-69-5 · C6H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 565-69-5
- Molecular Formula
- C6H12O
- Molecular Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
565-69-5
SMILES
CCC(=O)C(C)C
InChI Key
HYTRYEXINDDXJK-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3
Names and Synonyms
- Ethyl Isopropyl Ketone Synonym
- 3-Pentanone, 2-methyl- Synonym
- 2-Methyl-3-pentanone Synonym
- Ethyl isopropyl ketone Synonym
- Isopropyl ethyl ketone Synonym
- 4-Methyl-3-pentanone 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 | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8349 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_isopropyl_ketone | CAS Common Chemistry |
| Boiling Point | 113.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HYTRYEXINDDXJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-118 °C | CAS Common Chemistry |
| Name | 2-Methyl-3-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6215 | RDKit |
| Molar Refractivity | 30.13599999999998 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
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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 = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
