HYDROXYCITRONELLAL DIETHYL ACETAL (CHEM006049)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:09:25 UTC
Update Date2016-11-09 01:09:40 UTC
Accession NumberCHEM006049
Identification
Common NameHYDROXYCITRONELLAL DIETHYL ACETAL
ClassSmall Molecule
Description8,8-Diethoxy-2,6-dimethyl-2-octanol is used in citrus fruit flavourin
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1-Diethoxy-3,7-dimethyl-7-octanolHMDB
7-Hydroxy-3,7-dimethyloctanal diethyl acetalHMDB
8,8-Diethoxy-2,6-dimethyl-2-octanol, 9ciHMDB
8,8-Diethoxy-2,6-dimethyloctan-2-olHMDB
FEMA 2584HMDB
Hydroxycitronellal diethyl acetalHMDB
Octanal, 7-hydroxy-3,7-dimethyl-, diethyl acetalHMDB
Chemical FormulaC14H30O3
Average Molecular Mass246.386 g/mol
Monoisotopic Mass246.219 g/mol
CAS Registry Number7779-94-4
IUPAC Name8,8-diethoxy-2,6-dimethyloctan-2-ol
Traditional Name8,8-diethoxy-2,6-dimethyloctan-2-ol
SMILESCCOC(CC(C)CCCC(C)(C)O)OCC
InChI IdentifierInChI=1S/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3
InChI KeyXOJDKWNFMFCXNE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • 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 Solubility0.078 g/LALOGPS
logP3.49ALOGPS
logP3.09ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)18.53ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity71.61 m³·mol⁻¹ChemAxon
Polarizability30.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-9400000000-59930f62eb5583d85584Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-9400000000-59930f62eb5583d85584Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9840000000-f9e449598e43ad280a4fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fai-7952000000-0be3bdc218dffbc9b102Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1490000000-6cd32fb4e4ce9875a5c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-8930000000-d3fdb4980e23fad5db1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02di-9800000000-421f842b68c0d631d322Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1290000000-bbc575c3922f8ae5b1d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-4960000000-6ad5ed8a07053d8eb73fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dj-7900000000-88d2fd6d1d16520b0c9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0190000000-d95fabfbf032db7300e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-9560000000-fb363f356df1198e1079Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-3900000000-83849b535ddd7321e4b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfs-1960000000-e41a24836cbb3ee7e79dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kor-9720000000-e386b5f556a013b8fd0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9200000000-8df722ae7ed7390088c9Spectrum
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 IDHMDB0034557
FooDB IDFDB013069
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4576432
ChEBI IDNot Available
PubChem Compound ID5463911
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.