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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:39 UTC
Update Date2022-03-07 02:55:15 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 a sweet, citrus, and lemon tasting compound. Based on a literature review very few articles have been published on Citral propylene glycol acetal.
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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point265.00 to 266.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP4.126 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+152.20331661259
DarkChem[M-H]-151.11131661259
DeepCCS[M+H]+156.47130932474
DeepCCS[M-H]-154.11430932474
DeepCCS[M-2H]-187.94830932474
DeepCCS[M+Na]+163.00230932474
AllCCS[M+H]+150.732859911
AllCCS[M+H-H2O]+146.932859911
AllCCS[M+NH4]+154.332859911
AllCCS[M+Na]+155.332859911
AllCCS[M-H]-155.532859911
AllCCS[M+Na-2H]-156.432859911
AllCCS[M+HCOO]-157.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Citral propylene glycol acetalCC1COC(O1)\C=C(/C)CCC=C(C)C1868.6Standard polar33892256
Citral propylene glycol acetalCC1COC(O1)\C=C(/C)CCC=C(C)C1428.8Standard non polar33892256
Citral propylene glycol acetalCC1COC(O1)\C=C(/C)CCC=C(C)C1448.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Citral propylene glycol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-05oy-9600000000-bd1799126ba195ec66cf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Citral propylene glycol acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Citral propylene glycol acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citral propylene glycol acetal 10V, Positive-QTOFsplash10-03di-2970000000-10aaf2c60c59dd3f6a672016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citral propylene glycol acetal 20V, Positive-QTOFsplash10-0cdi-4910000000-fa12956387416e882f882016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citral propylene glycol acetal 40V, Positive-QTOFsplash10-014i-9200000000-d938b63f43ec9dbd4e742016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citral propylene glycol acetal 10V, Negative-QTOFsplash10-0a4i-0090000000-c0b1c2cef3dc0ef5ccf82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citral propylene glycol acetal 20V, Negative-QTOFsplash10-0a4i-9870000000-aa839686fbd640c73f4a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citral propylene glycol acetal 40V, Negative-QTOFsplash10-0mbi-3900000000-6faa264b513629df0acc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citral propylene glycol acetal 10V, Negative-QTOFsplash10-0a4i-0590000000-7d5fe92d644559701ca52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citral propylene glycol acetal 20V, Negative-QTOFsplash10-05fr-2920000000-e7f08caa23aaca2c7d632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citral propylene glycol acetal 40V, Negative-QTOFsplash10-054o-9800000000-7b1f7ce479fd181918f52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citral propylene glycol acetal 10V, Positive-QTOFsplash10-03di-7960000000-3bde298e6c9458cd4ebd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citral propylene glycol acetal 20V, Positive-QTOFsplash10-05o3-9200000000-5660a891a3cd641341872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citral propylene glycol acetal 40V, Positive-QTOFsplash10-052f-9100000000-90570bd5da089952d7f32021-09-22Wishart LabView 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
Good Scents IDrw1015621
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.. .