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Molecule
2-Methyl-3-Hexanone
CAS: 7379-12-6 · C7H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7379-12-6
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
7379-12-6
SMILES
CCCC(=O)C(C)C
InChI Key
HIGGFWFRAWSMBR-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3
Names and Synonyms
- 2-Methyl-3-Hexanone Synonym
- 3-Hexanone, 2-methyl- Synonym
- 2-Methyl-3-hexanone Synonym
- Isopropyl propyl ketone Synonym
- Propyl isopropyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.18799999999997 g/mol | RDKit | |
| 114.188 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8216 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CCC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HIGGFWFRAWSMBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-3-hexanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.0116 | RDKit |
| Molar Refractivity | 34.752999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 114.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 114.19 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O.
