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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:35 UTC
Update Date2019-07-23 06:10:34 UTC
HMDB IDHMDB0032225
Secondary Accession Numbers
  • HMDB32225
Metabolite Identification
Common Name1,1-Dimethoxy-trans-2-hexene
Description1,1-Dimethoxy-trans-2-hexene, also known as (e)-1,1-dimethoxyhex-2-ene or (e)-2-hexenal, dimethyl acetal, 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. 1,1-Dimethoxy-trans-2-hexene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,1-Dimethoxy-trans-2-hexene is an apple and fruity. It is used as a food additive .
Structure
Data?1563862234
Synonyms
ValueSource
(e)-1,1-Dimethoxyhex-2-eneHMDB
(e)-2-Hexenal, dimethyl acetalHMDB
1,1-Dimethoxy-(2E)-2-hexeneHMDB
1,1-Dimethoxy-(e)-2-hexeneHMDB
2-Hexenal, dimethyl acetal, (e)- (8ci)HMDB
4-Methylumbelliferyl heptanoateHMDB
Dimethyl acetal(e)-2-hexenalHMDB
trans-2-Hexen-1-al dimethyl acetalHMDB
trans-2-Hexenal dimethyl acetalHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name(2E)-1,1-dimethoxyhex-2-ene
Traditional Name(2E)-1,1-dimethoxyhex-2-ene
CAS Registry Number18318-83-7
SMILES
CCC\C=C\C(OC)OC
InChI Identifier
InChI=1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3/b7-6+
InChI KeyOSVRJMZINDGZFB-VOTSOKGWSA-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:

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 Solubility1.3 g/LALOGPS
logP2.05ALOGPS
logP2.41ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.83 m³·mol⁻¹ChemAxon
Polarizability17.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0229-9400000000-22c85836a3bc85149cc5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0229-9400000000-22c85836a3bc85149cc5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9200000000-4fb784531c38b1726c0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2900000000-093bde4765b262b1aa4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-9800000000-45a90e0498595d39c836Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvl-9000000000-f1ba52ae738287ff5b50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-de3b065a7c4de553ff11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-4a1f79e268b56a1d90cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08gj-9200000000-a7d54664bd775c566b0bSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB009303
KNApSAcK IDNot Available
Chemspider ID4941118
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436486
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .