Back to Search
Molecule
N,N-Dimethylbutanamide
CAS: 760-79-2 · C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 760-79-2
- Molecular Formula
- C6H13NO
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
760-79-2
SMILES
CCCC(=O)N(C)C
InChI Key
VIJUZNJJLALGNJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO/c1-4-5-6(8)7(2)3/h4-5H2,1-3H3
Names and Synonyms
- N,N-Dimethylbutanamide Systematic Name
- Butanamide, N,N-dimethyl- Synonym
- Butyramide, N,N-dimethyl- Synonym
- N,N-Dimethylbutanamide Synonym
- N,N-Dimethylbutyramide Synonym
- N,N-Dimethyl-n-butyramide Synonym
- NSC 54115 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | -40 °C | CAS Common Chemistry |
| Molecular Mass | 115.18 g/mol | CAS Common Chemistry |
| 115.17599999999999 g/mol | RDKit | |
| 115.176 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9064 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 186 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N(C)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c1-4-5-6(8)7(2)3/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIJUZNJJLALGNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Dimethylbutanamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 0.8747 | RDKit |
| Molar Refractivity | 33.60199999999999 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 |
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
Convert
Quick conversion
MW = 115.18 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO.
