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2-Methyl-4,6-Bis[(Octylthio)Methyl]Phenol
CAS: 110553-27-0 | C25H44OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110553-27-0
Molecular Formula:
C25H44OS2
Molecular Mass:
424.76 g/mol
Names and Synonyms:
2-Methyl-4,6-Bis[(Octylthio)Methyl]Phenol
Phenol, 2-methyl-4,6-bis[(octylthio)methyl]-
2-Methyl-4,6-bis[(octylthio)methyl]phenol
Irganox 1520
AO 4 (Russian stabilizer)
AO 4
2-Methyl-4,6-Bis[(octylthio)methyl]phenol
Irganox 1520L
Irgastab Cable KV 10
KV 10
2,4-Bis(octylthiomethyl)-6-methylphenol
2,4-Dioctylthiomethyl-6-methylphenol
4,6-Bis(octylthiomethyl)-o-cresol
Irganox 1520SE
EB 51-677
Antioxidant 2088
HP 400
Antage HP 400
Antioxidant 1520
Irganox 1520D
S 6P
IX 1520
IR 1520
2-Methyl-4,6-bis(octylsulfanylmethyl)phenol
4,6-Bis(octythiomethyl)-o-cresol
Irgastab KV 10
Lowinox 520
Identifiers:
SMILES:
CCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCC)c1
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
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 | 424.76 g/mol | CAS Common Chemistry |
| 424.76000000000033 g/mol | RDKit | |
| 424.28335802799995 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 131.91980000000004 | RDKit |
