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Molecule
Bis[(3,4-Epoxycyclohexyl)Methyl] Adipate
CAS: 3130-19-6 · C20H30O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3130-19-6
- Molecular Formula
- C20H30O6
- Molecular Mass
- 366.45 g/mol
Identifiers
CAS Registry Number
3130-19-6
SMILES
O=C(CCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1
InChI Key
DJUWPHRCMMMSCV-UHFFFAOYSA-N
InChI
InChI=1S/C20H30O6/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16/h13-18H,1-12H2
Names and Synonyms
- Bis[(3,4-Epoxycyclohexyl)Methyl] Adipate Synonym
- Hexanedioic acid, 1,6-bis(7-oxabicyclo[4.1.0]hept-3-ylmethyl) ester Synonym
- Adipic acid, diester with 7-oxabicyclo[4.1.0]heptane-3-methanol Synonym
- Hexanedioic acid, bis(7-oxabicyclo[4.1.0]hept-3-ylmethyl) ester Synonym
- 7-Oxabicyclo[4.1.0]heptane-3-methanol, adipate (2:1) Synonym
- 7-Oxabicyclo[4.1.0]heptane, hexanedioic acid deriv. Synonym
- Bis[(3,4-epoxycyclohexyl)methyl] adipate Synonym
- Bis(7-oxabicyclo[4.1.0]hept-3-ylmethyl) hexanedioate Synonym
- Bis(3,4-epoxycyclohexylmethyl) hexanedioate Synonym
- TTA 26 Synonym
- Di(3,4-epoxycyclohexylmethyl) adipate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.45 g/mol | CAS Common Chemistry |
| 366.4540000000002 g/mol | RDKit | |
| 366.454 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1CCC2OC2C1)CCCCC(=O)OCC3CCC4OC4C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H30O6/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16/h13-18H,1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DJUWPHRCMMMSCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis[(3,4-epoxycyclohexyl)methyl] adipate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.66000000000001 Ų | RDKit |
| 77.66 Ų | RDKit | |
| 71.06 Ų | chempirical lib | |
| LogP | 2.768200000000001 | RDKit |
| 2.7682 | RDKit | |
| Molar Refractivity | 92.39000000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 366.20423868 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 366.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H30O6.
