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Molecule
Methylbutylamine
CAS: 110-68-9 · C5H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-68-9
- Molecular Formula
- C5H13N
- Molecular Mass
- 87.17 g/mol
Identifiers
CAS Registry Number
110-68-9
SMILES
CCCCNC
InChI Key
QCOGKXLOEWLIDC-UHFFFAOYSA-N
InChI
InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3
Names and Synonyms
- Methylbutylamine Synonym
- 1-Butanamine, N-methyl- Synonym
- Butylamine, N-methyl- Synonym
- N-Methyl-1-butanamine Synonym
- Methylbutylamine Synonym
- N-Methyl-n-butylamine Synonym
- Butylmethylamine Synonym
- N-Methylbutylamine Synonym
- N-Butylmethylamine Synonym
- N-Butyl-N-methylamine Synonym
- N-Methylbutanamine Synonym
- Methylaminobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.17 g/mol | CAS Common Chemistry |
| 87.16599999999998 g/mol | RDKit | |
| 87.166 g/mol | RDKit | |
| Density | 0.76 g/cm³ | CAS Common Chemistry |
| 0.7637 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 91 °C | CAS Common Chemistry |
| Canonical SMILES | N(C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCOGKXLOEWLIDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -75 °C | CAS Common Chemistry |
| Name | Methylbutylamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.0059 | RDKit |
| Molar Refractivity | 28.834699999999987 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
9
8
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5
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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; density = 0.760 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13N.
