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(±)-2-Octanamine
CAS: 693-16-3 | C8H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
693-16-3
Molecular Formula:
C8H19N
Molecular Mass:
129.25 g/mol
Names and Synonyms:
(±)-2-Octanamine
2-Octanamine
Heptylamine, 1-methyl-
2-Aminooctane
2-Octylamine
1-Methylheptylamine
(±)-2-Octanamine
(±)-2-Aminooctane
dl-2-Octylamine
dl-2-Aminooctane
(RS)-1-methylheptylamine
(RS)-2-Octylamine
(±)-2-Octylamine
NSC 76546
Identifiers:
SMILES:
CCCCCCC(C)N
InChI:
InChI=1S/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3
Key Properties
Boiling Point
48 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
82-83 °C
CAS Common Chemistry
Density
0.78 g/cm³
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 | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7829 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 48 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | NC(C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HBXNJMZWGSCKPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | (±)-2-Octanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.3040000000000003 | RDKit |
| Molar Refractivity | 42.40840000000001 | RDKit |
