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Molecule
Hexanamide
CAS: 628-02-4 · C6H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 628-02-4
- Molecular Formula
- C6H13NO
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
628-02-4
SMILES
CCCCCC(=N)O
InChI Key
ALBYIUDWACNRRB-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)
Names and Synonyms
- Hexanamide Synonym
- Hexanamide Synonym
- Caproamide Synonym
- n-Hexanamide Synonym
- Hexamide Synonym
- Capronamide Synonym
- n-Caproamide Synonym
- Hexylamide Synonym
- Caproic amide Synonym
- Capromide Synonym
- NSC 8437 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.18 g/mol | CAS Common Chemistry |
| 115.17599999999999 g/mol | RDKit | |
| 115.176 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.999 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(N)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ALBYIUDWACNRRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | Hexanamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.10197 | RDKit |
| 2.102 | RDKit | |
| Molar Refractivity | 34.49749999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 115.099714036 g/mol | RDKit |
| Boiling Point | 255 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 115.18 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO.
