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(±)-2-Methylbutylamine
CAS: 96-15-1 | C5H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-15-1
Molecular Formula:
C5H13N
Molecular Weight:
87.16600000000001 g/mol
Names and Synonyms:
(±)-2-Methylbutylamine
Common Name
2-Methylbutanamine
Synonym
2-Ethylpropylamine
Synonym
(±)-2-Methylbutylamine
Synonym
dl-2-Methylbutylamine
Synonym
β-Methylbutylamine
Synonym
2-Methyl-1-butylamine
Synonym
1-Amino-2-methylbutane
Synonym
2-Methylbutylamine
Synonym
2-Methyl-1-butanamine
Synonym
Butylamine, 2-methyl-
Synonym
1-Butanamine, 2-methyl-
Synonym
Identifiers:
SMILES:
CCC(C)CN
InChI:
InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3
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 |
| cas-boiling-point | 40-45 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | NCC(C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VJROPLWGFCORRM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (±)-2-Methylbutylamine None | Legacy Database |
| LogP | 0.9912000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.16600000000001 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 | 2 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 | 28.50939999999999 | RDKit |