Back to Search
Molecule
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
Identifiers
CAS Registry Number
3851-87-4
SMILES
CC(CC(=O)OOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI Key
KFGFVPMRLOQXNB-UHFFFAOYSA-N
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
Names and Synonyms
- 3,5,5-Trimethylhexanoyl Peroxide Synonym
- Peroxide, bis(3,5,5-trimethyl-1-oxohexyl) Synonym
- Peroxide, bis(3,5,5-trimethylhexanoyl) Synonym
- Bis(3,5,5-trimethyl-1-oxohexyl) peroxide Synonym
- 3,5,5-Trimethylhexanoyl peroxide Synonym
- Bis(3,5,5-trimethylhexanoyl) peroxide Synonym
- USP 355M Synonym
- Peroyl 355 Synonym
- Trigonox 36 Synonym
- Trigonox 36C75 Synonym
- Lup 219 Synonym
- Luperox 219 Synonym
- Peroyl 355-75 (S) Synonym
- Peroyl 355S Synonym
- TX 36 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.47 g/mol | CAS Common Chemistry |
| 314.46600000000007 g/mol | RDKit | |
| 314.466 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 |
| 4.9126 | RDKit | |
| Molar Refractivity | 87.89000000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 314.245709568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 314.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H34O4.
