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1,3-Bac
CAS: 2579-20-6 | C8H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2579-20-6
Molecular Formula:
C8H18N2
Molecular Weight:
142.24599999999998 g/mol
Names and Synonyms:
1,3-Bac
Daitocurar B 2413
1,3-Cyclohexanedimethylamine
[3-(Aminomethyl)cyclohexyl]methanamine
Hydrogenated m-xylylenediamine
Baxxodur EC 2120
B 2413
1,3-BAC
1,3-Bis(methylamine)cyclohexane
[[3-(Aminomethyl)cyclohexyl]methyl]amine
m-Bis(aminomethyl)cyclohexane
1,3-Bis(aminomethyl)cyclohexane
1,3-Di(aminomethyl)cyclohexane
1,3-Cyclohexanebis(methylamine)
1,3-Cyclohexanedimethanamine
Identifiers:
SMILES:
NCC1CCCC(CN)C1
InChI:
InChI=1S/C8H18N2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6,9-10H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.25 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-BAC None | Legacy Database |
| cas-boiling-point | 220 °C None | Legacy Database |
| cas-canonical-smile | NCC1CCCC(CN)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H18N2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6,9-10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=QLBRROYTTDFLDX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-70 °C None | Legacy Database |
| cas-name | 1,3-Bis(aminomethyl)cyclohexane None | Legacy Database |
| wikipedia-name | 1,3-BAC None | Legacy Database |
| LogP | 0.7102 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.24599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.146998576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.55680000000002 | RDKit |
