Back to Search
Methylbutylamine
CAS: 110-68-9 | C5H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-68-9
Molecular Formula:
C5H13N
Molecular Weight:
87.16599999999998 g/mol
Names and Synonyms:
Methylbutylamine
Synonym
1-Butanamine, N-methyl-
Synonym
Butylamine, N-methyl-
Synonym
N-Methyl-1-butanamine
Synonym
Methylbutylamine
Synonym
N-Methyl-n-butylamine
Synonym
Butylmethylamine
Synonym
N-Methylbutylamine
Synonym
N-Butylmethylamine
Synonym
N-Butyl-N-methylamine
Synonym
N-Methylbutanamine
Synonym
Methylaminobutane
Synonym
Identifiers:
SMILES:
CCCCNC
InChI:
InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3
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 | 87.17 g/mol | Legacy Database |
| density | 0.76 g/cm³ | Legacy Database |
| cas-boiling-point | 91 °C None | Legacy Database |
| cas-canonical-smile | N(C)CCCC None | Legacy Database |
| cas-density | 0.7637 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QCOGKXLOEWLIDC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -75 °C None | Legacy Database |
| cas-name | Methylbutylamine None | Legacy Database |
| LogP | 1.0059 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.16599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 87.10479941599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.834699999999987 | RDKit |