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Molecule
Trimethylolpropane Diallyl Ether
CAS: 682-09-7 · C12H22O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 682-09-7
- Molecular Formula
- C12H22O3
- Molecular Mass
- 214.30 g/mol
Identifiers
CAS Registry Number
682-09-7
SMILES
C=CCOCC(CC)(CO)COCC=C
InChI Key
BDKDHWOPFRTWPP-UHFFFAOYSA-N
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
Names and Synonyms
- Trimethylolpropane Diallyl Ether Common Name
- 1-Butanol, 2,2-bis[(2-propen-1-yloxy)methyl]- Synonym
- 1-Butanol, 2,2-bis[(allyloxy)methyl]- Synonym
- 1-Butanol, 2,2-bis[(2-propenyloxy)methyl]- Synonym
- 2,2-Bis[(2-propen-1-yloxy)methyl]-1-butanol Synonym
- Trimethylolpropane diallyl ether Synonym
- Trimethylpropane diallyl ether Synonym
- Diallyl trimethylolpropane ether Synonym
- 2,2-Bis(allyloxymethyl)-1-butanol Synonym
- Neoallyl T 20 Synonym
- T 20 Synonym
- TMPDE 80 Synonym
- TMPDE 90 Synonym
- Tri(hydroxymethyl)propane diallyl ether Synonym
- 2,2-Bis(prop-2-enoxymethyl)butan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.30 g/mol | CAS Common Chemistry |
| 214.30499999999998 g/mol | RDKit | |
| 214.305 g/mol | RDKit | |
| Canonical SMILES | OCC(COCC=C)(COCC=C)CC | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 214.156894564 g/mol | RDKit |
| Boiling Point | 132-145 °C @ 13-15 Torr | CAS Common Chemistry |
| Density | 0.958-0.960 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 214.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O3.
