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1,3-Dimethylbutylamine
CAS: 108-09-8 | C6H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-09-8
Molecular Formula:
C6H15N
Molecular Mass:
101.19 g/mol
Names and Synonyms:
1,3-Dimethylbutylamine
2-Pentanamine, 4-methyl-
Butylamine, 1,3-dimethyl-
4-Methyl-2-pentanamine
4-Methyl-2-aminopentane
2-Amino-4-methylpentane
1,3-Dimethylbutylamine
1,3-Dimethylbutanamine
DL-1,3-Dimethylbutylamine
(±)-1,3-Dimethylbutylamine
(±)-4-Methyl-2-Pentanamine
NSC 48080
4-Amino-2-methylpentane
Identifiers:
SMILES:
CC(C)CC(C)N
InChI:
InChI=1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3
Key Properties
Boiling Point
108-109 °C
CAS Common Chemistry
Melting Point
155-156 °C @ Solvent: Benzene
CAS Common Chemistry
Density
0.85 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.19 g/mol | CAS Common Chemistry |
| 101.193 g/mol | RDKit | |
| 101.12044947999999 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8492 g/cm3 @ Temp: 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 |
| 2 | chempirical lib | |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.3797 | RDKit |
| 2.23 | chempirical lib | |
| Molar Refractivity | 33.10439999999998 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
Related Molecules
Other compounds with formula C6H15N
