ContaminantDB: 3-Cyclohexyldodecane

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:38:30 UTC

Update Date

2016-11-09 01:19:00 UTC

Accession Number

CHEM030080

Identification

Common Name

3-Cyclohexyldodecane

Class

Small Molecule

Description

3-Cyclohexyldodecane is found in alcoholic beverages. 3-Cyclohexyldodecane is isolated from Panax quinquefolium (American ginseng

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(1-Ethyldecyl)cyclohexane	HMDB
(1-Ethyldecyl)cyclohexane, 9ci	HMDB
9-Cyclohexyl-eicosane	HMDB
9-Cyclohexyleicosane	HMDB
Cyclohexane, 1-ethyldecyl	HMDB

Chemical Formula

C₁₈H₃₆

Average Molecular Mass

252.478 g/mol

Monoisotopic Mass

252.282 g/mol

CAS Registry Number

13151-83-2

IUPAC Name

dodecan-3-ylcyclohexane

Traditional Name

dodecan-3-ylcyclohexane

SMILES

CCCCCCCCCC(CC)C1CCCCC1

InChI Identifier

InChI=1S/C18H36/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h17-18H,3-16H2,1-2H3

InChI Key

ZDMYCNLANBQLOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Cycloalkanes

Direct Parent

Cycloalkanes

Alternative Parents

Not Available

Substituents

Cycloalkane
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	1.2e-05 g/L	ALOGPS
logP	8.42	ALOGPS
logP	7.69	ChemAxon
logS	-7.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	82.71 m³·mol⁻¹	ChemAxon
Polarizability	35.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9860000000-3f1af42b75ecde8b0c29	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1290000000-e04b990eafb2fb4c693f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0wn9-4960000000-be18bd267e3b1ca6202e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4u-9740000000-cc6834fe206c5464d538	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-98208fa1667ec3c0691b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-0da8849e83b2dfc2cd3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kni-5970000000-d09cd9e222a2b0c00efd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-354ad1ce60bad6e04b09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-354ad1ce60bad6e04b09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uk9-1960000000-e8363c4501c0d762d815	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-5090000000-1a2ac86df6ec9c1b4bfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9110000000-8def87e5322691ce9f19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-9000000000-5d8e0ba4aebaa83ddd4b	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

HMDB0036345

FooDB ID

FDB015216

Phenol Explorer ID

Not Available

KNApSAcK ID

C00055388

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

457322

ChEBI ID

Not Available

PubChem Compound ID

524423

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

3-Cyclohexyldodecane (CHEM030080)

Structure for CHEM030080: 3-Cyclohexyldodecane