1,1-Dihexyloxyethane (CHEM032030)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:05:39 UTC
Update Date2016-11-09 01:19:23 UTC
Accession NumberCHEM032030
Identification
Common Name1,1-Dihexyloxyethane
ClassSmall Molecule
Description1,1-Dihexyloxyethane is found in fruits. 1,1-Dihexyloxyethane is present in strawberry volatiles.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1'-(Ethylidenebis(oxy))bis-hexaneHMDB
1,1'-[Ethylidenebis(oxy)]bis-hexaneHMDB
1,1'-[Ethylidenebis(oxy)]bis[hexane], 9ciHMDB
1,1-Di(hexyloxy)ethaneHMDB
Acetaldehyde di-N-hexyl acetalHMDB
Acetaldehyde dihexyl acetalHMDB
Acetaldehyde, dihexyl acetalHMDB
Acetaldehyde, dihexyl acetal (8ci)HMDB
Ethylidenebis(oxy)dihexaneHMDB
Chemical FormulaC14H30O2
Average Molecular Mass230.387 g/mol
Monoisotopic Mass230.225 g/mol
CAS Registry Number5405-58-3
IUPAC Name1-[1-(hexyloxy)ethoxy]hexane
Traditional Name1-[1-(hexyloxy)ethoxy]hexane
SMILESCCCCCCOC(C)OCCCCCC
InChI IdentifierInChI=1S/C14H30O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h14H,4-13H2,1-3H3
InChI KeyVSFOOCQEJQKBSO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility0.0014 g/LALOGPS
logP4.74ALOGPS
logP4.84ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity69.86 m³·mol⁻¹ChemAxon
Polarizability30.74 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002o-9200000000-09f4b144ce6965a79fa2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002o-9200000000-09f4b144ce6965a79fa2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8910000000-896e7fecfe8149edac8fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3390000000-3e73d72f8e8b51a7d426Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9310000000-8f3294bedd65fa49b6a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-9000000000-22bffe2cb547a61ea488Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1590000000-be9a9e49fb4e92449605Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-5930000000-ad2c7cc9bf08c40c1953Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lzd-9200000000-997aaf42200529569500Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0019-9330000000-14757c764d4a4c6b9d91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9300000000-1f9de59654ddd55bb868Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-94b15ebd16060d827651Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-8980000000-a73d23e1fbd48bc8778fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054o-9300000000-cce1e51d5f1061e407c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9300000000-a82b5ba72e058c92183dSpectrum
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
DrugBank IDNot Available
HMDB IDHMDB0038678
FooDB IDFDB018082
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID20210
ChEBI IDNot Available
PubChem Compound ID21503
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.