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Molecule
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 Mass
- 87.17 g/mol
Identifiers
CAS Registry Number
594-39-8
SMILES
CCC(C)(C)N
InChI Key
GELMWIVBBPAMIO-UHFFFAOYSA-N
InChI
InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.17 g/mol | CAS Common Chemistry |
| 87.166 g/mol | RDKit | |
| Boiling Point | 77 °C | CAS Common Chemistry |
| Canonical SMILES | NC(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GELMWIVBBPAMIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -105 °C | CAS Common Chemistry |
| Name | tert-Amylamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.1337 | RDKit |
| Molar Refractivity | 28.55739999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 87.10479941599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 87.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13N.
