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Hexanediimidic Acid, 1,6-Dimethyl Ester, Hydrochloride (1:2)
CAS: 14620-72-5 | C8H18Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14620-72-5
Molecular Formula:
C8H18Cl2N2O2
Molecular Mass:
245.15 g/mol
Names and Synonyms:
Hexanediimidic Acid, 1,6-Dimethyl Ester, Hydrochloride (1:2)
Hexanediimidic acid, 1,6-dimethyl ester, hydrochloride (1:2)
Adipimidic acid, dimethyl ester, dihydrochloride
Hexanediimidic acid, dimethyl ester, dihydrochloride
Dimethyl adipimidate dihydrochloride
DMA Crosslinker
Identifiers:
SMILES:
COC(=N)CCCCC(=N)OC.Cl.Cl
InChI:
InChI=1S/C8H16N2O2.2ClH/c1-11-7(9)5-3-4-6-8(10)12-2;;/h9-10H,3-6H2,1-2H3;2*1H
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 | 245.15 g/mol | CAS Common Chemistry |
| 245.15000000000003 g/mol | RDKit | |
| 244.074533176 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C(OC)CCCCC(=N)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16N2O2.2ClH/c1-11-7(9)5-3-4-6-8(10)12-2;;/h9-10H,3-6H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=IEUUDEWWMRQUDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanediimidic acid, 1,6-dimethyl ester, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.16 Ų | RDKit |
| LogP | 2.637740000000001 | RDKit |
| Molar Refractivity | 62.43540000000003 | RDKit |
