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Trimethylolpropane Diallyl Ether
CAS: 682-09-7 | C12H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
682-09-7
Molecular Formula:
C12H22O3
Molecular Mass:
214.30 g/mol
Names and Synonyms:
Trimethylolpropane Diallyl Ether
1-Butanol, 2,2-bis[(2-propen-1-yloxy)methyl]-
1-Butanol, 2,2-bis[(allyloxy)methyl]-
1-Butanol, 2,2-bis[(2-propenyloxy)methyl]-
2,2-Bis[(2-propen-1-yloxy)methyl]-1-butanol
Trimethylolpropane diallyl ether
Trimethylpropane diallyl ether
Diallyl trimethylolpropane ether
2,2-Bis(allyloxymethyl)-1-butanol
Neoallyl T 20
T 20
TMPDE 80
TMPDE 90
Tri(hydroxymethyl)propane diallyl ether
2,2-Bis(prop-2-enoxymethyl)butan-1-ol
Identifiers:
SMILES:
C=CCOCC(CC)(CO)COCC=C
InChI:
InChI=1S/C12H22O3/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2/h4-5,13H,1-2,6-11H2,3H3
Key Properties
Boiling Point
132-145 °C @ Press: 13-15 Torr
CAS Common Chemistry
Density
0.958-0.960 g/cm3 @ Temp: 25 °C
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 | 214.30 g/mol | CAS Common Chemistry |
| 214.30499999999998 g/mol | RDKit | |
| 214.156894564 g/mol | RDKit | |
| Boiling Point | 132-145 °C @ Press: 13-15 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(COCC=C)(COCC=C)CC | CAS Common Chemistry |
| Density | 0.958-0.960 g/cm3 @ Temp: 25 °C | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O3/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2/h4-5,13H,1-2,6-11H2,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDKDHWOPFRTWPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trimethylolpropane diallyl ether | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 1.7803 | RDKit |
| Molar Refractivity | 61.84180000000005 | RDKit |
