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Molecule
2-Methyl-4,6-Bis[(Octylthio)Methyl]Phenol
CAS: 110553-27-0 · C25H44OS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110553-27-0
- Molecular Formula
- C25H44OS2
- Molecular Mass
- 424.76 g/mol
Identifiers
CAS Registry Number
110553-27-0
SMILES
CCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCC)c1
InChI Key
GAODDBNJCKQQDY-UHFFFAOYSA-N
InChI
InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3
Names and Synonyms
- 2-Methyl-4,6-Bis[(Octylthio)Methyl]Phenol Systematic Name
- Phenol, 2-methyl-4,6-bis[(octylthio)methyl]- Synonym
- 2-Methyl-4,6-bis[(octylthio)methyl]phenol Synonym
- Irganox 1520 Synonym
- AO 4 (Russian stabilizer) Synonym
- AO 4 Synonym
- 2-Methyl-4,6-Bis[(octylthio)methyl]phenol Synonym
- Irganox 1520L Synonym
- Irgastab Cable KV 10 Synonym
- KV 10 Synonym
- 2,4-Bis(octylthiomethyl)-6-methylphenol Synonym
- 2,4-Dioctylthiomethyl-6-methylphenol Synonym
- 4,6-Bis(octylthiomethyl)-o-cresol Synonym
- Irganox 1520SE Synonym
- EB 51-677 Synonym
- Antioxidant 2088 Synonym
- HP 400 Synonym
- Antage HP 400 Synonym
- Antioxidant 1520 Synonym
- Irganox 1520D Synonym
- S 6P Synonym
- IX 1520 Synonym
- IR 1520 Synonym
- 2-Methyl-4,6-bis(octylsulfanylmethyl)phenol Synonym
- 4,6-Bis(octythiomethyl)-o-cresol Synonym
- Irgastab KV 10 Synonym
- Lowinox 520 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.76 g/mol | CAS Common Chemistry |
| 424.76000000000033 g/mol | RDKit | |
| 424.746 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C(=CC(=CC1CSCCCCCCCC)CSCCCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GAODDBNJCKQQDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-4,6-Bis[(octylthio)methyl]phenol | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 8.888020000000003 | RDKit |
| 8.888 | RDKit | |
| 9.59 | chempirical lib | |
| Molar Refractivity | 131.91980000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.76 | RDKit |
| Exact Mass | 424.28335802799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 424.76 g/mol. Edit any field — others recompute live.
