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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 Mass:
87.17 g/mol
Names and Synonyms:
Methylbutylamine
1-Butanamine, N-methyl-
Butylamine, N-methyl-
N-Methyl-1-butanamine
Methylbutylamine
N-Methyl-n-butylamine
Butylmethylamine
N-Methylbutylamine
N-Butylmethylamine
N-Butyl-N-methylamine
N-Methylbutanamine
Methylaminobutane
Identifiers:
SMILES:
CCCCNC
InChI:
InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3
Key Properties
Boiling Point
91 °C
CAS Common Chemistry
Melting Point
-75 °C
CAS Common Chemistry
Density
0.76 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.17 g/mol | CAS Common Chemistry |
| 87.16599999999998 g/mol | RDKit | |
| 87.10479941599999 g/mol | RDKit | |
| Density | 0.76 g/cm³ | CAS Common Chemistry |
| 0.7637 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 91 °C | CAS Common Chemistry |
| Canonical SMILES | N(C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCOGKXLOEWLIDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -75 °C | CAS Common Chemistry |
| Name | Methylbutylamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.0059 | RDKit |
| Molar Refractivity | 28.834699999999987 | RDKit |
