Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:35 UTC
Update Date2023-02-21 17:21:45 UTC
HMDB IDHMDB0032225
Secondary Accession Numbers
  • HMDB32225
Metabolite Identification
Common Name1,1-Dimethoxy-trans-2-hexene
Description1,1-Dimethoxy-trans-2-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. 1,1-Dimethoxy-trans-2-hexene is an apple and fruity tasting compound. Based on a literature review very few articles have been published on 1,1-Dimethoxy-trans-2-hexene.
Structure
Data?1677000105
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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.72731661259
DarkChem[M-H]-132.73331661259
DeepCCS[M+H]+131.75730932474
DeepCCS[M-H]-128.430932474
DeepCCS[M-2H]-165.31330932474
DeepCCS[M+Na]+140.35930932474
AllCCS[M+H]+136.532859911
AllCCS[M+H-H2O]+132.432859911
AllCCS[M+NH4]+140.332859911
AllCCS[M+Na]+141.432859911
AllCCS[M-H]-136.132859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-141.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-Dimethoxy-trans-2-hexeneCCC\C=C\C(OC)OC1338.7Standard polar33892256
1,1-Dimethoxy-trans-2-hexeneCCC\C=C\C(OC)OC965.1Standard non polar33892256
1,1-Dimethoxy-trans-2-hexeneCCC\C=C\C(OC)OC955.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxy-trans-2-hexene EI-B (Non-derivatized)splash10-0229-9400000000-22c85836a3bc85149cc52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxy-trans-2-hexene EI-B (Non-derivatized)splash10-0229-9400000000-22c85836a3bc85149cc52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxy-trans-2-hexene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9200000000-4fb784531c38b1726c0e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxy-trans-2-hexene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 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 - 1,1-Dimethoxy-trans-2-hexene 10V, Positive-QTOFsplash10-0002-2900000000-093bde4765b262b1aa4d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 20V, Positive-QTOFsplash10-052b-9800000000-45a90e0498595d39c8362016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 40V, Positive-QTOFsplash10-0pvl-9000000000-f1ba52ae738287ff5b502016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 10V, Negative-QTOFsplash10-0006-0900000000-de3b065a7c4de553ff112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 20V, Negative-QTOFsplash10-0006-2900000000-4a1f79e268b56a1d90cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 40V, Negative-QTOFsplash10-08gj-9200000000-a7d54664bd775c566b0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 10V, Positive-QTOFsplash10-015c-9000000000-9ed00370929a6f1ec2f52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 20V, Positive-QTOFsplash10-053u-9000000000-224de2bdd0f43ac91ae62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 40V, Positive-QTOFsplash10-0a4u-9000000000-b7abf432d90e3945b1a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 10V, Negative-QTOFsplash10-0006-0900000000-8f106ce61caf1f0a99882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 20V, Negative-QTOFsplash10-01rx-5900000000-6a2e4fc560f06273bc562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 40V, Negative-QTOFsplash10-0002-9200000000-284eb518489a3d59e9172021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
MarkerDB IDNot Available
Good Scents 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.. .