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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:09 UTC
Update Date2021-10-13 06:22:16 UTC
HMDB IDHMDB0032152
Secondary Accession Numbers
  • HMDB32152
Metabolite Identification
Common NameAcetaldehyde di-cis-3-hexenyl acetal
DescriptionAcetaldehyde di-cis-3-hexenyl acetal, also known as 1,1'-[ethylidenebis(oxy)]bis-(Z,Z)-3-hexene, 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. Based on a literature review very few articles have been published on Acetaldehyde di-cis-3-hexenyl acetal.
Structure
Data?1563862226
Synonyms
ValueSource
1,1'-[Ethylidenebis(oxy)]bis-(3Z,3'z)-3-hexeneHMDB
1,1'-[Ethylidenebis(oxy)]bis-(Z,Z)-3-hexeneHMDB
Chemical FormulaC14H26O2
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
IUPAC Name(3Z)-1-{1-[(3Z)-hex-3-en-1-yloxy]ethoxy}hex-3-ene
Traditional Name(3Z)-1-{1-[(3Z)-hex-3-en-1-yloxy]ethoxy}hex-3-ene
CAS Registry Number63449-64-9
SMILES
CC\C=C/CCOC(C)OCC\C=C/CC
InChI Identifier
InChI=1S/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3/b8-6-,9-7-
InChI KeyKCPFRJBAXWUXIG-VRHVFUOLSA-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
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point278.00 to 279.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility3.06 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.882 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.004 g/LALOGPS
logP10(4.74) g/LALOGPS
logP10(4.12) g/LChemAxon
logS10(-4.8) g/LALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity72.09 m³·mol⁻¹ChemAxon
Polarizability28.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.22731661259
DarkChem[M-H]-152.51231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal EI-B (Non-derivatized)splash10-053r-9100000000-38ccc0731acd50b42f5e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal EI-B (Non-derivatized)splash10-053r-9100000000-38ccc0731acd50b42f5e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00or-9600000000-b52c6ecd21539af1d3df2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde di-cis-3-hexenyl 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 - Acetaldehyde di-cis-3-hexenyl acetal 10V, Positive-QTOFsplash10-004i-4490000000-9fefc05566d43ffebaca2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 20V, Positive-QTOFsplash10-001i-9310000000-e95526419c583a7188922016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 40V, Positive-QTOFsplash10-001l-9000000000-d69dbf96e575912a93b72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 10V, Negative-QTOFsplash10-004i-2490000000-a37fdb44148af18582e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 20V, Negative-QTOFsplash10-002f-7930000000-bb33a23d4094344a75822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 40V, Negative-QTOFsplash10-06ry-9100000000-42cf3c46c5f0ba7cdf482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 10V, Negative-QTOFsplash10-004i-9650000000-bb01ed8204411b5bf0f62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 20V, Negative-QTOFsplash10-06r6-9200000000-5cba1ddbc8090a418f522021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 40V, Negative-QTOFsplash10-0002-9000000000-8a897717e7ecfd60c5d72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 10V, Positive-QTOFsplash10-003r-9310000000-0e6cdac6c4766728891c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 20V, Positive-QTOFsplash10-001i-9200000000-767ab4e144c8253555f62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 40V, Positive-QTOFsplash10-001i-9000000000-032244f61443a6e9d87c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB008881
KNApSAcK IDNot Available
Chemspider ID4519250
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367767
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1030161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .