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Molecule
1,3-Dimethylbutylamine
CAS: 108-09-8 · C6H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-09-8
- Molecular Formula
- C6H15N
- Molecular Mass
- 101.19 g/mol
Identifiers
CAS Registry Number
108-09-8
SMILES
CC(C)CC(C)N
InChI Key
UNBMPKNTYKDYCG-UHFFFAOYSA-N
InChI
InChI=1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3
Names and Synonyms
- 1,3-Dimethylbutylamine Systematic Name
- 2-Pentanamine, 4-methyl- Synonym
- Butylamine, 1,3-dimethyl- Synonym
- 4-Methyl-2-pentanamine Synonym
- 4-Methyl-2-aminopentane Synonym
- 2-Amino-4-methylpentane Synonym
- 1,3-Dimethylbutylamine Synonym
- 1,3-Dimethylbutanamine Synonym
- DL-1,3-Dimethylbutylamine Synonym
- (±)-1,3-Dimethylbutylamine Synonym
- (±)-4-Methyl-2-Pentanamine Synonym
- NSC 48080 Synonym
- 4-Amino-2-methylpentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.19 g/mol | CAS Common Chemistry |
| 101.193 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8492 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Dimethylbutylamine | CAS Common Chemistry |
| Boiling Point | 108-109 °C | CAS Common Chemistry |
| Canonical SMILES | NC(C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UNBMPKNTYKDYCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 1,3-Dimethylbutylamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.3797 | RDKit |
| Molar Refractivity | 33.10439999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 101.12044947999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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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MW = 101.19 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15N.
