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2-Methyl-3-Heptanone
CAS: 13019-20-0 | C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13019-20-0
Molecular Formula:
C8H16O
Molecular Mass:
128.22 g/mol
Names and Synonyms:
2-Methyl-3-Heptanone
3-Heptanone, 2-methyl-
2-Methyl-3-heptanone
NSC 21978
Butyl isopropyl ketone
6-Methyl-5-heptanone
Identifiers:
SMILES:
CCCCC(=O)C(C)C
InChI:
InChI=1S/C8H16O/c1-4-5-6-8(9)7(2)3/h7H,4-6H2,1-3H3
Key Properties
Boiling Point
158 °C
CAS Common Chemistry
Density
0.82 g/cm³
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.21499999999997 g/mol | RDKit | |
| 128.120115132 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.816 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 158 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CCCC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-4-5-6-8(9)7(2)3/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYYMFUCZDNNGFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-3-heptanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.401700000000001 | RDKit |
| Molar Refractivity | 39.37 | RDKit |
