Decalin (CHEM017029)

Record Information
Version1.0
Creation Date2016-05-22 03:52:23 UTC
Update Date2026-04-17 17:19:32 UTC
Accession NumberCHEM017029
Identification
Common NameDecalin
ClassSmall Molecule
Description
An ortho-fused bicyclic hydrocarbon that is the decahydro- derivative of naphthalene.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • PMT
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bicyclo[4.4.0]decaneChEBI
DecahydronaphthalinChEBI
DekahydronaphthalinChEBI
DekalinChEBI
NaphthanChEBI
NaphthaneChEBI
PerhydronaphthaleneChEBI
DecahydronaphthaleneMeSH
DecalinMeSH
Decalin, (cis)-isomerMeSH
Decalin, (trans)-isomerMeSH
NaphthalaneMeSH
Chemical FormulaC10H18
Average Molecular Mass138.254 g/mol
Monoisotopic Mass138.141 g/mol
CAS Registry Number91-17-8
IUPAC Namedecahydronaphthalene
Traditional Namedecalin
SMILESC1CCC2CCCCC2C1
InChI IdentifierInChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2
InChI KeyNNBZCPXTIHJBJL-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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassPolycyclic hydrocarbons
Sub ClassNot Available
Direct ParentPolycyclic hydrocarbons
Alternative Parents
Substituents
  • Polycyclic hydrocarbon
  • Saturated hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP4.92ALOGPS
logP3.67ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.1 m³·mol⁻¹ChemAxon
Polarizability17.95 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0250288
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00002334
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDecalin
Chemspider ID6777
ChEBI ID38853
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot 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