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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 Weight:
101.193 g/mol
Names and Synonyms:
1,3-Dimethylbutylamine
4-Amino-2-methylpentane
NSC 48080
(±)-4-Methyl-2-Pentanamine
(±)-1,3-Dimethylbutylamine
DL-1,3-Dimethylbutylamine
1,3-Dimethylbutanamine
1,3-Dimethylbutylamine
2-Amino-4-methylpentane
4-Methyl-2-aminopentane
4-Methyl-2-pentanamine
Butylamine, 1,3-dimethyl-
2-Pentanamine, 4-methyl-
Identifiers:
SMILES:
CC(C)CC(C)N
InChI:
InChI=1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 101.19 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-Dimethylbutylamine | Legacy Database | |
| cas-boiling-point | 108-109 °C | Legacy Database | |
| cas-canonical-smile | NC(C)CC(C)C | Legacy Database | |
| cas-density | 0.8492 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=UNBMPKNTYKDYCG-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 155-156 °C @ Solvent: Benzene | Legacy Database | |
| cas-name | 1,3-Dimethylbutylamine | Legacy Database | |
| wikipedia-name | 1,3-Dimethylbutylamine | Legacy Database | |
| LogP | 1.3797 | RDKit | |
| Molecular | Molecular Weight | 101.193 g/mol | RDKit |
| Exact | Exact Molecular Weight | 101.12044947999999 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.02 Ų | RDKit |
| Molar | Molar Refractivity | 33.10439999999998 | RDKit |
