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Molecule
1,3-Bac
CAS: 2579-20-6 · C8H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2579-20-6
- Molecular Formula
- C8H18N2
- Molecular Mass
- 142.25 g/mol
Identifiers
CAS Registry Number
2579-20-6
SMILES
NCC1CCCC(CN)C1
InChI Key
QLBRROYTTDFLDX-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6,9-10H2
Names and Synonyms
- 1,3-Bac Systematic Name
- 1,3-Cyclohexanedimethanamine Synonym
- 1,3-Cyclohexanebis(methylamine) Synonym
- 1,3-Di(aminomethyl)cyclohexane Synonym
- 1,3-Bis(aminomethyl)cyclohexane Synonym
- m-Bis(aminomethyl)cyclohexane Synonym
- [[3-(Aminomethyl)cyclohexyl]methyl]amine Synonym
- 1,3-Bis(methylamine)cyclohexane Synonym
- 1,3-BAC Synonym
- B 2413 Synonym
- Baxxodur EC 2120 Synonym
- Hydrogenated m-xylylenediamine Synonym
- [3-(Aminomethyl)cyclohexyl]methanamine Synonym
- 1,3-Cyclohexanedimethylamine Synonym
- Daitocurar B 2413 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.25 g/mol | CAS Common Chemistry |
| 142.24599999999998 g/mol | RDKit | |
| 142.246 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-BAC | CAS Common Chemistry |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | NCC1CCCC(CN)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QLBRROYTTDFLDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-70 °C | CAS Common Chemistry |
| Name | 1,3-Bis(aminomethyl)cyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.7102 | RDKit |
| Molar Refractivity | 43.55680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 142.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18N2.
