Back to Search
2-Heptanone
CAS: 110-43-0 | C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-43-0
Molecular Formula:
C7H14O
Molecular Weight:
114.18799999999999 g/mol
Names and Synonyms:
2-Heptanone
2-Heptanone
Amyl methyl ketone
n-Amyl methyl ketone
Methyl amyl ketone
Methyl n-amyl ketone
Methyl pentyl ketone
Pentyl methyl ketone
Butylacetone
n-Pentyl methyl ketone
Methyl n-pentyl ketone
1-Methylhexanal
2-Oxoheptane
NSC 7313
MAK
Identifiers:
SMILES:
CCCCCC(C)=O
InChI:
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.19 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Heptanone None | Legacy Database |
| cas-boiling-point | 111 °C @ Press: 21 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)CCCCC None | Legacy Database |
| cas-density | 0.8068 g/cm3 @ Temp: 30 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CATSNJVOTSVZJV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -35.5 °C None | Legacy Database |
| cas-name | 2-Heptanone None | Legacy Database |
| wikipedia-name | 2-Heptanone None | Legacy Database |
| LogP | 2.1557000000000004 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.822999999999986 | RDKit |
