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2,4,4-Trimethyl-2-Pentanamine
CAS: 107-45-9 | C8H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-45-9
Molecular Formula:
C8H19N
Molecular Weight:
129.24699999999999 g/mol
Names and Synonyms:
2,4,4-Trimethyl-2-Pentanamine
2-Pentanamine, 2,4,4-trimethyl-
Butylamine, 1,1,3,3-tetramethyl-
2,4,4-Trimethyl-2-pentanamine
1,1,3,3-Tetramethylbutylamine
tert-Octylamine
2,4,4-Trimethyl-2-pentylamine
1,1,3,3-Tetramethylbutanamine
2-Amino-2,4,4-trimethylpentane
Primene TOA
tert-Octanamine
NSC 33852
Identifiers:
SMILES:
CC(C)(C)CC(C)(C)N
InChI:
InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.24699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.151749608 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1599000000000004 | RDKit |
| molecular_mass | 129.25 g/mol | Legacy Database |
| cas-boiling-point | 138 °C None | Legacy Database |
| cas-canonical-smile | NC(C)(C)CC(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QIJIUJYANDSEKG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 177-180 °C None | Legacy Database |
| cas-name | 2,4,4-Trimethyl-2-pentanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.3384 | RDKit |
