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N-(1-Methylpropyl)-2-Butanamine
CAS: 626-23-3 | C8H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-23-3
Molecular Formula:
C8H19N
Molecular Mass:
129.25 g/mol
Names and Synonyms:
N-(1-Methylpropyl)-2-Butanamine
2-Butanamine, N-(1-methylpropyl)-
Di-sec-butylamine
N-(1-Methylpropyl)-2-butanamine
Bis(1-methylpropyl)amine
Di-2-butylamine
Bis(sec-butyl)amine
NSC 8703
N,N-Di-sec-butylamine
N,N-Bis(1-methylpropyl)amine
Bis(2-butyl)amine
Identifiers:
SMILES:
CCC(C)NC(C)CC
InChI:
InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3
Key Properties
Boiling Point
135 °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 | 129.25 g/mol | CAS Common Chemistry |
| 129.24699999999999 g/mol | RDKit | |
| 129.151749608 g/mol | RDKit | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | N(C(C)CC)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OBYVIBDTOCAXSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(1-Methylpropyl)-2-butanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.173 | RDKit |
| Molar Refractivity | 42.64170000000001 | RDKit |
