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3-Heptanone
CAS: 106-35-4 | C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-35-4
Molecular Formula:
C7H14O
Molecular Weight:
114.18799999999999 g/mol
Names and Synonyms:
3-Heptanone
3-Heptanone
n-Butyl ethyl ketone
Ethyl butyl ketone
Butyl ethyl ketone
Ethyl n-butyl ketone
3-Oxoheptane
NSC 8448
5-Heptanone
Identifiers:
SMILES:
CCCCC(=O)CC
InChI:
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.18799999999999 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 | 4 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 | 2.1557000000000004 | RDKit |
| molecular_mass | 114.19 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Heptanone None | Legacy Database |
| cas-boiling-point | 147 °C @ Press: 765 Torr None | Legacy Database |
| cas-canonical-smile | O=C(CC)CCCC None | Legacy Database |
| cas-density | 0.8183 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NGAZZOYFWWSOGK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -39 °C None | Legacy Database |
| cas-name | 3-Heptanone None | Legacy Database |
| wikipedia-name | 3-Heptanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.822999999999986 | RDKit |
