ContaminantDB: 1-(3-(METHYLTHIO)-BUTYRYL)-2,6,6-TRIMETHYLCYCLOHEXENE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:17:26 UTC

Update Date

2016-11-09 01:09:48 UTC

Accession Number

CHEM006766

Identification

Common Name

1-(3-(METHYLTHIO)-BUTYRYL)-2,6,6-TRIMETHYLCYCLOHEXENE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Methylsulphanyl)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-1-one	Generator

Chemical Formula

C₁₄H₂₄OS

Average Molecular Mass

240.410 g/mol

Monoisotopic Mass

240.155 g/mol

CAS Registry Number

68697-67-6

IUPAC Name

3-(methylsulfanyl)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-1-one

Traditional Name

3-(methylsulfanyl)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-1-one

SMILES

CSC(C)CC(=O)C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C14H24OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h11H,6-9H2,1-5H3

InChI Key

NCSINGBYRFXOMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	0.032 g/L	ALOGPS
logP	4.45	ALOGPS
logP	4.27	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	19.8	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.13 m³·mol⁻¹	ChemAxon
Polarizability	28.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-2390000000-7e185a8bd9d11bf951b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxu-8920000000-ecc86b19471d0f154f39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9200000000-a66fbcf55ea1afd86fb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000j-6590000000-0dc9f972db0b860b5085	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006w-9620000000-f4bb881017de256aa819	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9100000000-2ea44928dd08da1544f0	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

20332432

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

1-(3-(METHYLTHIO)-BUTYRYL)-2,6,6-TRIMETHYLCYCLOHEXENE (CHEM006766)

Structure for CHEM006766: 1-(3-(METHYLTHIO)-BUTYRYL)-2,6,6-TRIMETHYLCYCLOHEXENE