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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 Weight:
73.139 g/mol
Names and Synonyms:
Isobutylamine
Common Name
i-Butylamine
Synonym
NSC 8028
Synonym
2-Methyl-1-aminopropane
Synonym
2-Methylpropanamine
Synonym
iso-Butylamine
Synonym
3-Methyl-2-propylamine
Synonym
2-Methylpropylamine
Synonym
Valamine
Synonym
Monoisobutylamine
Synonym
1-Amino-2-methylpropane
Synonym
2-Methyl-1-propanamine
Synonym
Isobutylamine
Synonym
1-Propanamine, 2-methyl-
Synonym
Identifiers:
SMILES:
CC(C)CN
InChI:
InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 73.14 g/mol | Legacy Database |
| density | 0.72 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isobutylamine None | Legacy Database |
| cas-boiling-point | 68-69 °C None | Legacy Database |
| cas-canonical-smile | NCC(C)C None | Legacy Database |
| cas-density | 0.724 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KDSNLYIMUZNERS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -85 °C None | Legacy Database |
| cas-name | Isobutylamine None | Legacy Database |
| wikipedia-name | Isobutylamine None | Legacy Database |
| LogP | 0.6011000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 73.139 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 73.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.8924 | RDKit |