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Hexanamide
CAS: 628-02-4 | C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-02-4
Molecular Formula:
C6H13NO
Molecular Weight:
115.17599999999999 g/mol
Names and Synonyms:
Hexanamide
Hexanamide
Caproamide
n-Hexanamide
Hexamide
Capronamide
n-Caproamide
Hexylamide
Caproic amide
Capromide
NSC 8437
Identifiers:
SMILES:
CCCCCC(=N)O
InChI:
InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)
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 |
|---|---|---|
| cas-inchi | InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=ALBYIUDWACNRRB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 101 °C None | Legacy Database |
| cas-name | Hexanamide None | Legacy Database |
| LogP | 2.10197 | RDKit |
| molecular_mass | 115.18 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| cas-boiling-point | 255 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(N)CCCCC None | Legacy Database |
| cas-density | 0.999 g/cm3 @ Temp: 20 °C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.17599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.099714036 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 | 2 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 | 44.08 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.49749999999998 | RDKit |
