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1-Propanamine, 3,3′-[Oxybis(2,1-Ethanediyloxy)]Bis-, (2Z)-2-Butenedioate (1:2)
CAS: 1629579-82-3 | C14H28N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1629579-82-3
Molecular Formula:
C14H28N2O7
Molecular Mass:
336.39 g/mol
Names and Synonyms:
1-Propanamine, 3,3′-[Oxybis(2,1-Ethanediyloxy)]Bis-, (2Z)-2-Butenedioate (1:2)
1-Propanamine, 3,3′-[oxybis(2,1-ethanediyloxy)]bis-, (2Z)-2-butenedioate (1:2)
Identifiers:
SMILES:
NCCCOCCOCCOCCCN.O=C(O)/C=CC(=O)O
InChI:
InChI=1S/C10H24N2O3.C4H4O4/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12;5-3(6)1-2-4(7)8/h1-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
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 | 336.39 g/mol | CAS Common Chemistry |
| 336.385 g/mol | RDKit | |
| 336.1896512359999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O(CCOCCCN)CCOCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H24N2O3.C4H4O4/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12;5-3(6)1-2-4(7)8/h1-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=AHCLXVDSJKEGCO-BTJKTKAUSA-N | CAS Common Chemistry |
| Name | 1-Propanamine, 3,3′-[oxybis(2,1-ethanediyloxy)]bis-, (2Z)-2-butenedioate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 154.33 Ų | RDKit |
| LogP | -0.5543999999999958 | RDKit |
| Molar Refractivity | 84.21140000000004 | RDKit |
