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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:39 UTC
Update Date2021-09-14 15:40:12 UTC
HMDB IDHMDB0037286
Secondary Accession Numbers
  • HMDB37286
Metabolite Identification
Common NameCitral propylene glycol acetal
DescriptionCitral propylene glycol acetal belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. Citral propylene glycol acetal is an extremely weak basic (essentially neutral) compound (based on its pKa). Citral propylene glycol acetal is a sweet, citrus, and lemon tasting compound. Outside of the human body,.
Structure
Data?1563863005
Synonyms
ValueSource
2-(2,6-Dimethyl-1,5-heptadienyl)-4-methyl-1,3-dioxolaneHMDB
2-(2,6-Dimethyl-1,5-heptadienyl-4-methyl-1,3-dioxolaneHMDB
2-(2,6-Dimethylhepta-1,5-dienyl)-4-methyl-1,3-dioxolaneHMDB
Citral propyleneglycol acetalHMDB
Citral, 1,2-propylene glycol acetalHMDB
Chemical FormulaC13H22O2
Average Molecular Weight210.3126
Monoisotopic Molecular Weight210.161979948
IUPAC Name2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4-methyl-1,3-dioxolane
Traditional Name2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4-methyl-1,3-dioxolane
CAS Registry Number10444-50-5
SMILES
CC1COC(O1)\C=C(/C)CCC=C(C)C
InChI Identifier
InChI=1S/C13H22O2/c1-10(2)6-5-7-11(3)8-13-14-9-12(4)15-13/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+
InChI KeyDWZRENGNFQNWQZ-DHZHZOJOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP3.15ALOGPS
logP3.67ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity64.16 m³·mol⁻¹ChemAxon
Polarizability25.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05oy-9600000000-bd1799126ba195ec66cf2017-09-01View Spectrum
MSMass Spectrum (Electron Ionization)splash10-05oy-9600000000-bd1799126ba195ec66cf2021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2970000000-10aaf2c60c59dd3f6a672016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cdi-4910000000-fa12956387416e882f882016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9200000000-d938b63f43ec9dbd4e742016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-c0b1c2cef3dc0ef5ccf82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9870000000-aa839686fbd640c73f4a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0mbi-3900000000-6faa264b513629df0acc2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0590000000-7d5fe92d644559701ca52021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-2920000000-e7f08caa23aaca2c7d632021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9800000000-7b1f7ce479fd181918f52021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-7960000000-3bde298e6c9458cd4ebd2021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o3-9200000000-5660a891a3cd641341872021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-90570bd5da089952d7f32021-09-07View Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016305
KNApSAcK IDNot Available
Chemspider ID4495577
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5338463
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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.. .