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Molecule
Isoamylamine
CAS: 107-85-7 · C5H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-85-7
- Molecular Formula
- C5H13N
- Molecular Mass
- 87.17 g/mol
Identifiers
CAS Registry Number
107-85-7
SMILES
CC(C)CCN
InChI Key
BMFVGAAISNGQNM-UHFFFAOYSA-N
InChI
InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3
Names and Synonyms
- Isoamylamine Common Name
- 1-Butanamine, 3-methyl- Synonym
- Isopentylamine Synonym
- Propylamine, 3,3-dimethyl- Synonym
- 3-Methyl-1-butanamine Synonym
- Isoamylamine Synonym
- Leucamine Synonym
- 3-Methylbutylamine Synonym
- γ-Isoamylamine Synonym
- Monoisoamylamine Synonym
- 1-Amino-3-methylbutane Synonym
- 3-Methylbutanamine Synonym
- Isovalerylamine Synonym
- Monoisopentylamine Synonym
- 3-Methyl-n-butylamine Synonym
- NSC 7907 Synonym
- 2-(2-Isopropyl)ethylamine Synonym
- 3-Methyl-1-aminobutane 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 | |
| Density | 0.74 g/cm³ | CAS Common Chemistry |
| 0.740 g/cm3 @ 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 |
| 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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; density = 0.740 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13N.
