ContaminantDB: Decalin

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:52:23 UTC

Update Date

2016-11-09 01:15:31 UTC

Accession Number

CHEM017029

Identification

Common Name

Decalin

Class

Small Molecule

Description

An ortho-fused bicyclic hydrocarbon that is the decahydro- derivative of naphthalene.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bicyclo[4.4.0]decane	ChEBI
Decahydronaphthalin	ChEBI
Dekahydronaphthalin	ChEBI
Dekalin	ChEBI
Naphthan	ChEBI
Naphthane	ChEBI
Perhydronaphthalene	ChEBI
Decahydronaphthalene	MeSH
Decalin	MeSH
Decalin, (cis)-isomer	MeSH
Decalin, (trans)-isomer	MeSH
Naphthalane	MeSH

Chemical Formula

C₁₀H₁₈

Average Molecular Mass

138.254 g/mol

Monoisotopic Mass

138.141 g/mol

CAS Registry Number

91-17-8

IUPAC Name

decahydronaphthalene

Traditional Name

decalin

SMILES

C1CCC2CCCCC2C1

InChI Identifier

InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2

InChI Key

NNBZCPXTIHJBJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Polycyclic hydrocarbons

Sub Class

Not Available

Direct Parent

Polycyclic hydrocarbons

Alternative Parents

Saturated hydrocarbons

Substituents

Polycyclic hydrocarbon
Saturated hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

ortho-fused bicyclic hydrocarbon (CHEBI:38853 )

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	0.0012 g/L	ALOGPS
logP	4.92	ALOGPS
logP	3.67	ChemAxon
logS	-5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	44.1 m³·mol⁻¹	ChemAxon
Polarizability	17.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-053s-9700000000-62e1776bb9c4e5ae5d60	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	splash10-000i-0900000000-0ef3f6550b2343e9584f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-4900000000-942d728e738e89c9a621	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-27e4b2074b1ab9915b2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-a049f19c8969634505a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-a049f19c8969634505a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-3900000000-39520938fdc415fe7101	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1900000000-6ba3b263da1bc43b07fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9500000000-2bf75d7b48d69fbf3247	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-9200000000-ced6382d76ee909171ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-005b492eed114057487d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-005b492eed114057487d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-0a1c46097fa8c831c2a0	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

HMDB0250288

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00002334

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Decalin

Chemspider ID

6777

ChEBI ID

38853

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23263676

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23510204

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24689596

Decalin (CHEM017029)

Structure for CHEM017029: Decalin