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Tert-Amylamine
CAS: 594-39-8 | C5H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-39-8
Molecular Formula:
C5H13N
Molecular Weight:
87.166 g/mol
Names and Synonyms:
Tert-Amylamine
Synonym
2-Butanamine, 2-methyl-
Synonym
tert-Pentylamine
Synonym
2-Methyl-2-butanamine
Synonym
tert-Amylamine
Synonym
1,1-Dimethylpropylamine
Synonym
α,α-Dimethylpropylamine
Synonym
2-Amino-2-methylbutane
Synonym
Identifiers:
SMILES:
CCC(C)(C)N
InChI:
InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3
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 |
|---|---|---|
| cas-melting-point | -105 °C None | Legacy Database |
| cas-name | tert-Amylamine None | Legacy Database |
| molecular_mass | 87.17 g/mol | Legacy Database |
| cas-boiling-point | 77 °C None | Legacy Database |
| cas-canonical-smile | NC(C)(C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GELMWIVBBPAMIO-UHFFFAOYSA-N None | Legacy Database |
| LogP | 1.1337 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.166 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 | 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 | 28.55739999999999 | RDKit |