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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
Names and Synonyms:
2,4-Bis[(Dodecylthio)Methyl]-6-Methylphenol
Phenol, 2,4-bis[(dodecylthio)methyl]-6-methyl-
2,4-Bis[(dodecylthio)methyl]-6-methylphenol
Irganox 1726
2,4-Bis(dodecylthiomethyl)-6-methylphenol
4,6-Bis(dodecylthiomethyl)-o-cresol
2,4-Bis(n-dodecylthiomethyl)-6-methylphenol
Antioxidant 1726
HP 500
Antage HP 500
2,4-Bis(dodecylsulfanylmethyl)-6-methylphenol
2,4-Di(dodecylthiomethyl)-6-methylphenol
RC 1726
Identifiers:
SMILES:
CCCCCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCCCCC)c1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 | 536.98 g/mol | CAS Common Chemistry |
| 536.9760000000006 g/mol | RDKit | |
| 536.40855854 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 168.8557999999996 | RDKit |
