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Molecule
2,4-Bis[(Dodecylthio)Methyl]-6-Methylphenol
CAS: 110675-26-8 · C33H60OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110675-26-8
- Molecular Formula
- C33H60OS2
- Molecular Mass
- 536.98 g/mol
Identifiers
CAS Registry Number
110675-26-8
SMILES
CCCCCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCCCCC)c1
InChI Key
VTFXHGBOGGGYDO-UHFFFAOYSA-N
InChI
InChI=1S/C33H60OS2/c1-4-6-8-10-12-14-16-18-20-22-24-35-28-31-26-30(3)33(34)32(27-31)29-36-25-23-21-19-17-15-13-11-9-7-5-2/h26-27,34H,4-25,28-29H2,1-3H3
Names and Synonyms
- 2,4-Bis[(Dodecylthio)Methyl]-6-Methylphenol Systematic Name
- Phenol, 2,4-bis[(dodecylthio)methyl]-6-methyl- Synonym
- 2,4-Bis[(dodecylthio)methyl]-6-methylphenol Synonym
- Irganox 1726 Synonym
- 2,4-Bis(dodecylthiomethyl)-6-methylphenol Synonym
- 4,6-Bis(dodecylthiomethyl)-o-cresol Synonym
- 2,4-Bis(n-dodecylthiomethyl)-6-methylphenol Synonym
- Antioxidant 1726 Synonym
- HP 500 Synonym
- Antage HP 500 Synonym
- 2,4-Bis(dodecylsulfanylmethyl)-6-methylphenol Synonym
- 2,4-Di(dodecylthiomethyl)-6-methylphenol Synonym
- RC 1726 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 536.98 g/mol | CAS Common Chemistry |
| 536.9760000000006 g/mol | RDKit | |
| 536.976 g/mol | RDKit | |
| 536.962 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C(=CC(=CC1CSCCCCCCCCCCCC)CSCCCCCCCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H60OS2/c1-4-6-8-10-12-14-16-18-20-22-24-35-28-31-26-30(3)33(34)32(27-31)29-36-25-23-21-19-17-15-13-11-9-7-5-2/h26-27,34H,4-25,28-29H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTFXHGBOGGGYDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Bis[(dodecylthio)methyl]-6-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 26 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 12.008819999999982 | RDKit |
| 12.0088 | RDKit | |
| 12.71 | chempirical lib | |
| Molar Refractivity | 168.8557999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 536.40855854 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
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40
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.
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MW = 536.98 g/mol. Edit any field — others recompute live.
