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Molecule
Decanedioic Acid, 1,10-Bis(2,2,6,6-Tetramethyl-4-Piperidinyl) Ester, Reaction Products With Tert-Bu Hydroperoxide And Octane
CAS: 129757-67-1 · C40H80N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129757-67-1
- Molecular Formula
- C40H80N2O6
- Molecular Mass
- 685.09 g/mol
Identifiers
CAS Registry Number
129757-67-1
SMILES
CC(C)(C)OO.CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1.CCCCCCCC
InChI Key
FNRJJSFGQVCXEK-UHFFFAOYSA-N
InChI
InChI=1S/C28H52N2O4.C8H18.C4H10O2/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22;1-3-5-7-8-6-4-2;1-4(2,3)6-5/h21-22,29-30H,9-20H2,1-8H3;3-8H2,1-2H3;5H,1-3H3
Names and Synonyms
- Decanedioic Acid, 1,10-Bis(2,2,6,6-Tetramethyl-4-Piperidinyl) Ester, Reaction Products With Tert-Bu Hydroperoxide And Octane Synonym
- Decanedioic acid, 1,10-bis(2,2,6,6-tetramethyl-4-piperidinyl) ester, reaction products with tert-Bu hydroperoxide and octane Synonym
- Decanedioic acid, bis(2,2,6,6-tetramethyl-4-piperidinyl) ester, reaction products with tert-Bu hydroperoxide and octane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 685.09 g/mol | CAS Common Chemistry |
| 685.0879999999999 g/mol | RDKit | |
| 685.088 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC(NC(C)(C)C1)(C)C)CCCCCCCCC(=O)OC2CC(NC(C)(C)C2)(C)C.OOC(C)(C)C.CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H52N2O4.C8H18.C4H10O2/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22;1-3-5-7-8-6-4-2;1-4(2,3)6-5/h21-22,29-30H,9-20H2,1-8H3;3-8H2,1-2H3;5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FNRJJSFGQVCXEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Decanedioic acid, 1,10-bis(2,2,6,6-tetramethyl-4-piperidinyl) ester, reaction products with tert-Bu hydroperoxide and octane | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.12 Ų | RDKit |
| LogP | 10.453299999999997 | RDKit |
| 10.4533 | RDKit | |
| Molar Refractivity | 200.26819999999924 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.95 | RDKit |
| Exact Mass | 684.60163828 g/mol | RDKit |
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 |
|---|
200 ppm
180
160
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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 = 685.09 g/mol. Edit any field — others recompute live.
