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Isoamylamine
CAS: 107-85-7 | C5H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-85-7
Molecular Formula:
C5H13N
Molecular Weight:
87.16600000000001 g/mol
Names and Synonyms:
Isoamylamine
Common Name
3-Methyl-1-aminobutane
Synonym
2-(2-Isopropyl)ethylamine
Synonym
NSC 7907
Synonym
3-Methyl-n-butylamine
Synonym
Monoisopentylamine
Synonym
Isovalerylamine
Synonym
3-Methylbutanamine
Synonym
1-Amino-3-methylbutane
Synonym
Monoisoamylamine
Synonym
γ-Isoamylamine
Synonym
3-Methylbutylamine
Synonym
Leucamine
Synonym
Isoamylamine
Synonym
3-Methyl-1-butanamine
Synonym
Propylamine, 3,3-dimethyl-
Synonym
Isopentylamine
Synonym
1-Butanamine, 3-methyl-
Synonym
Identifiers:
SMILES:
CC(C)CCN
InChI:
InChI=1S/C5H13N/c1-5(2)3-4-6/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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9912000000000001 | RDKit |
| molecular_mass | 87.17 g/mol | Legacy Database |
| density | 0.74 g/cm³ | Legacy Database |
| cas-boiling-point | 96 °C None | Legacy Database |
| cas-canonical-smile | NCCC(C)C None | Legacy Database |
| cas-density | 0.740 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BMFVGAAISNGQNM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 131-132 °C None | Legacy Database |
| cas-name | Isoamylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.50939999999999 | RDKit |