ContaminantDB: 2,4-Bis(dodecylthiomethyl)-6-methylphenol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:02:57 UTC

Update Date

2016-11-09 01:13:58 UTC

Accession Number

CHEM009330

Identification

Common Name

2,4-Bis(dodecylthiomethyl)-6-methylphenol

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Bis[(dodecylsulphanyl)methyl]-6-methylphenol	Generator

Chemical Formula

C₃₃H₆₀OS₂

Average Molecular Mass

536.960 g/mol

Monoisotopic Mass

536.409 g/mol

CAS Registry Number

110675-26-8

IUPAC Name

2,4-bis[(dodecylsulfanyl)methyl]-6-methylphenol

Traditional Name

2,4-bis[(dodecylsulfanyl)methyl]-6-methylphenol

SMILES

CCCCCCCCCCCCSCC1=CC(CSCCCCCCCCCCCC)=C(O)C(C)=C1

InChI Identifier

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

InChI Key

VTFXHGBOGGGYDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-cresol
Toluene
Monocyclic benzene moiety
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.9e-06 g/L	ALOGPS
logP	9.4	ALOGPS
logP	13.48	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Acidic)	9.6	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	169.53 m³·mol⁻¹	ChemAxon
Polarizability	73.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0219140000-9edee8e606f33c0f0e1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gbi-1963200000-db98a2b3308f699f38c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-5921600000-173300ed66e472c9797d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0295030000-a0ea38efc17118bedaca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0395010000-bf17516149cf78f610aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-5981000000-ba62ed3072b64511162f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6850816

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2,4-Bis(dodecylthiomethyl)-6-methylphenol (CHEM009330)

Structure for CHEM009330: 2,4-Bis(dodecylthiomethyl)-6-methylphenol