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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 Mass:
129.25 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
Key Properties
Boiling Point
138 °C
CAS Common Chemistry
Melting Point
177-180 °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 | 138 °C | CAS Common Chemistry |
| Canonical SMILES | NC(C)(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QIJIUJYANDSEKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-180 °C | CAS Common Chemistry |
| Name | 2,4,4-Trimethyl-2-pentanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.1599000000000004 | RDKit |
| Molar Refractivity | 42.3384 | RDKit |
