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3-Methyl-N,N-Bis(3-Methylbutyl)-1-Butanamine
CAS: 645-41-0 | C15H33N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-41-0
Molecular Formula:
C15H33N
Molecular Mass:
227.44 g/mol
Names and Synonyms:
3-Methyl-N,N-Bis(3-Methylbutyl)-1-Butanamine
1-Butanamine, 3-methyl-N,N-bis(3-methylbutyl)-
Triisopentylamine
3-Methyl-N,N-bis(3-methylbutyl)-1-butanamine
Tri(3-methylbutyl)amine
Triisoamylamine
Tris(3-methylbutyl)amine
Identifiers:
SMILES:
CC(C)CCN(CCC(C)C)CCC(C)C
InChI:
InChI=1S/C15H33N/c1-13(2)7-10-16(11-8-14(3)4)12-9-15(5)6/h13-15H,7-12H2,1-6H3
Key Properties
Boiling Point
235 °C
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 | 227.44 g/mol | CAS Common Chemistry |
| 227.43599999999998 g/mol | RDKit | |
| 227.261300056 g/mol | RDKit | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | N(CCC(C)C)(CCC(C)C)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H33N/c1-13(2)7-10-16(11-8-14(3)4)12-9-15(5)6/h13-15H,7-12H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKVUSSUOYHTOFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-N,N-bis(3-methylbutyl)-1-butanamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 4.426700000000004 | RDKit |
| Molar Refractivity | 74.80500000000006 | RDKit |
