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Isobutylamine
CAS: 78-81-9 | C4H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-81-9
Molecular Formula:
C4H11N
Molecular Mass:
73.14 g/mol
Names and Synonyms:
Isobutylamine
1-Propanamine, 2-methyl-
Isobutylamine
2-Methyl-1-propanamine
1-Amino-2-methylpropane
Monoisobutylamine
Valamine
2-Methylpropylamine
3-Methyl-2-propylamine
iso-Butylamine
2-Methylpropanamine
2-Methyl-1-aminopropane
NSC 8028
i-Butylamine
Identifiers:
SMILES:
CC(C)CN
InChI:
InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
Key Properties
Boiling Point
68-69 °C
CAS Common Chemistry
Melting Point
-85 °C
CAS Common Chemistry
Density
0.72 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 | 73.14 g/mol | CAS Common Chemistry |
| 73.139 g/mol | RDKit | |
| 73.08914935199999 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.724 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutylamine | CAS Common Chemistry |
| Boiling Point | 68-69 °C | CAS Common Chemistry |
| Canonical SMILES | NCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDSNLYIMUZNERS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85 °C | CAS Common Chemistry |
| Name | Isobutylamine | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.6011000000000001 | RDKit |
| Molar Refractivity | 23.8924 | RDKit |
