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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 Mass:
87.17 g/mol
Names and Synonyms:
Isoamylamine
1-Butanamine, 3-methyl-
Isopentylamine
Propylamine, 3,3-dimethyl-
3-Methyl-1-butanamine
Isoamylamine
Leucamine
3-Methylbutylamine
γ-Isoamylamine
Monoisoamylamine
1-Amino-3-methylbutane
3-Methylbutanamine
Isovalerylamine
Monoisopentylamine
3-Methyl-n-butylamine
NSC 7907
2-(2-Isopropyl)ethylamine
3-Methyl-1-aminobutane
Identifiers:
SMILES:
CC(C)CCN
InChI:
InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3
Key Properties
Boiling Point
96 °C
CAS Common Chemistry
Melting Point
131-132 °C
CAS Common Chemistry
Density
0.74 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 |
| 87.16600000000001 g/mol | RDKit | |
| 87.10479941599999 g/mol | RDKit | |
| Density | 0.74 g/cm³ | CAS Common Chemistry |
| 0.740 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 96 °C | CAS Common Chemistry |
| Canonical SMILES | NCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BMFVGAAISNGQNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131-132 °C | CAS Common Chemistry |
| Name | Isoamylamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.9912000000000001 | RDKit |
| Molar Refractivity | 28.50939999999999 | RDKit |
