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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:27 UTC
Update Date2019-07-23 06:04:48 UTC
HMDB IDHMDB0029760
Secondary Accession Numbers
  • HMDB29760
Metabolite Identification
Common Name1,1-Diethoxy-2-hexene
Description1,1-Diethoxy-2-hexene is a flavouring ingredient. [CCD
Structure
Data?1563861888
Synonyms
ValueSource
(2E)-1,1-Diethoxy-2-hexeneHMDB
(e)-1,1-Diethoxyhex-2-eneHMDB
1,1-Diethoxy-(2E)-2-hexeneHMDB
1,1-Diethoxy-(e)-2-hexeneHMDB
1,1-Diethoxy-trans-2-hexeneHMDB
2-Hexenal diethyl acetal, predominantly transHMDB
2-Hexenal diethyl acetal, transHMDB
trans-2-Hexen-1-al diethyl acetalHMDB
trans-2-Hexenal diethyl acetalHMDB
trans-2-Hexenal diethylacetalHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name(2E)-1,1-diethoxyhex-2-ene
Traditional Name(2E)-1,1-diethoxyhex-2-ene
CAS Registry Number67746-30-9
SMILES
CCC\C=C\C(OCC)OCC
InChI Identifier
InChI=1S/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3/b9-8+
InChI KeyWMQKYHTZGYIHHD-CMDGGOBGSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetals. These 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

Biological role:

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.91ALOGPS
logP3.12ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity52.33 m³·mol⁻¹ChemAxon
Polarizability21.25 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9200000000-df0ab4050243adc6680bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9200000000-df0ab4050243adc6680bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9300000000-4908b9a494fe3ccdc69bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-32a14b31e45b4fe847e4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9300000000-0b2ab31d6fedd6fc8d5eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9000000000-d9dde93a405dda12cdabJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-3d195dad4760576487c0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fs-6900000000-9604b8088400148ee7d7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-4ee03fa557cd088349f3JSpectraViewer | MoNA
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
FoodDB IDFDB000965
KNApSAcK IDNot Available
Chemspider ID4517218
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365137
PDB IDNot Available
ChEBI 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.. .