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2-Methyl-3-Hexanone
CAS: 7379-12-6 | C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7379-12-6
Molecular Formula:
C7H14O
Molecular Weight:
114.18799999999997 g/mol
Names and Synonyms:
2-Methyl-3-Hexanone
3-Hexanone, 2-methyl-
2-Methyl-3-hexanone
Isopropyl propyl ketone
Propyl isopropyl ketone
Identifiers:
SMILES:
CCCC(=O)C(C)C
InChI:
InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.18799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0116 | RDKit |
| molecular_mass | 114.19 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| cas-boiling-point | 135 °C None | Legacy Database |
| cas-canonical-smile | O=C(CCC)C(C)C None | Legacy Database |
| cas-density | 0.8216 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HIGGFWFRAWSMBR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methyl-3-hexanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.752999999999986 | RDKit |
