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Molecule
Isobutylamine
CAS: 78-81-9 · C4H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-81-9
- Molecular Formula
- C4H11N
- Molecular Mass
- 73.14 g/mol
Identifiers
CAS Registry Number
78-81-9
SMILES
CC(C)CN
InChI Key
KDSNLYIMUZNERS-UHFFFAOYSA-N
InChI
InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
Names and Synonyms
- Isobutylamine Common Name
- 1-Propanamine, 2-methyl- Synonym
- Isobutylamine Synonym
- 2-Methyl-1-propanamine Synonym
- 1-Amino-2-methylpropane Synonym
- Monoisobutylamine Synonym
- Valamine Synonym
- 2-Methylpropylamine Synonym
- 3-Methyl-2-propylamine Synonym
- iso-Butylamine Synonym
- 2-Methylpropanamine Synonym
- 2-Methyl-1-aminopropane Synonym
- NSC 8028 Synonym
- i-Butylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 73.14 g/mol | CAS Common Chemistry |
| 73.139 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.724 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutylamine | CAS Common Chemistry |
| Boiling Point | 68-69 °C | CAS Common Chemistry |
| Canonical SMILES | NCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDSNLYIMUZNERS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85 °C | CAS Common Chemistry |
| Name | Isobutylamine | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.6011000000000001 | RDKit |
| 0.6011 | RDKit | |
| Molar Refractivity | 23.8924 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 73.08914935199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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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Quick conversion
MW = 73.14 g/mol; density = 0.720 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H11N.
