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1,6-Di-2-Propen-1-Yl Hexanedioate
CAS: 2998-04-1 | C12H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2998-04-1
Molecular Formula:
C12H18O4
Molecular Mass:
226.27 g/mol
Names and Synonyms:
1,6-Di-2-Propen-1-Yl Hexanedioate
Hexanedioic acid, 1,6-di-2-propen-1-yl ester
Adipic acid, diallyl ester
Hexanedioic acid, di-2-propenyl ester
1,6-Di-2-propen-1-yl hexanedioate
Diallyl adipate
Allyl adipate
NSC 20973
Diallyl hexanedioate
Identifiers:
SMILES:
C=CCOC(=O)CCCCC(=O)OCC=C
InChI:
InChI=1S/C12H18O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-4H,1-2,5-10H2
Key Properties
Boiling Point
125-126 °C
CAS Common Chemistry
Density
1.02 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 | 226.27 g/mol | CAS Common Chemistry |
| 226.27199999999996 g/mol | RDKit | |
| 226.120509056 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0235 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 125-126 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)CCCCC(=O)OCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-4H,1-2,5-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FPODCVUTIPDRTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,6-Di-2-propen-1-yl hexanedioate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.0052 | RDKit |
| Molar Refractivity | 60.78000000000004 | RDKit |
