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Molecule
(±)-2-Methylbutylamine
CAS: 96-15-1 · C5H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-15-1
- Molecular Formula
- C5H13N
- Molecular Mass
- 87.17 g/mol
Identifiers
CAS Registry Number
96-15-1
SMILES
CCC(C)CN
InChI Key
VJROPLWGFCORRM-UHFFFAOYSA-N
InChI
InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3
Names and Synonyms
- (±)-2-Methylbutylamine Common Name
- 1-Butanamine, 2-methyl- Synonym
- Butylamine, 2-methyl- Synonym
- 2-Methyl-1-butanamine Synonym
- 2-Methylbutylamine Synonym
- 1-Amino-2-methylbutane Synonym
- 2-Methyl-1-butylamine Synonym
- β-Methylbutylamine Synonym
- 2-Methylbutanamine Synonym
- dl-2-Methylbutylamine Synonym
- (±)-2-Methylbutylamine Synonym
- 2-Ethylpropylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.17 g/mol | CAS Common Chemistry |
| 87.16600000000001 g/mol | RDKit | |
| 87.166 g/mol | RDKit | |
| Canonical SMILES | NCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VJROPLWGFCORRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-2-Methylbutylamine | 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 |
| 0.9912 | RDKit | |
| Molar Refractivity | 28.50939999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 87.10479941599999 g/mol | RDKit |
| Boiling Point | 40-45 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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.
