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3,5,5-Trimethylhexanoyl Peroxide
CAS: 3851-87-4 | C18H34O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3851-87-4
Molecular Formula:
C18H34O4
Molecular Mass:
314.47 g/mol
Names and Synonyms:
3,5,5-Trimethylhexanoyl Peroxide
Peroxide, bis(3,5,5-trimethyl-1-oxohexyl)
Peroxide, bis(3,5,5-trimethylhexanoyl)
Bis(3,5,5-trimethyl-1-oxohexyl) peroxide
3,5,5-Trimethylhexanoyl peroxide
Bis(3,5,5-trimethylhexanoyl) peroxide
USP 355M
Peroyl 355
Trigonox 36
Trigonox 36C75
Lup 219
Luperox 219
Peroyl 355-75 (S)
Peroyl 355S
TX 36
Identifiers:
SMILES:
CC(CC(=O)OOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI:
InChI=1S/C18H34O4/c1-13(11-17(3,4)5)9-15(19)21-22-16(20)10-14(2)12-18(6,7)8/h13-14H,9-12H2,1-8H3
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 | 314.47 g/mol | CAS Common Chemistry |
| 314.46600000000007 g/mol | RDKit | |
| 314.245709568 g/mol | RDKit | |
| Canonical SMILES | O=C(OOC(=O)CC(C)CC(C)(C)C)CC(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H34O4/c1-13(11-17(3,4)5)9-15(19)21-22-16(20)10-14(2)12-18(6,7)8/h13-14H,9-12H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KFGFVPMRLOQXNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5,5-Trimethylhexanoyl peroxide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 4.912600000000005 | RDKit |
| Molar Refractivity | 87.89000000000007 | RDKit |
