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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:07:43 UTC
Update Date2019-07-23 06:27:37 UTC
HMDB IDHMDB0038783
Secondary Accession Numbers
  • HMDB38783
Metabolite Identification
Common Name(Z)-1-(1-Ethoxyethoxy)-3-hexene
Description(Z)-1-(1-Ethoxyethoxy)-3-hexene is found in fruits. (Z)-1-(1-Ethoxyethoxy)-3-hexene is a constituent of the volatile components of strawberries and victoria plums. (Z)-1-(1-Ethoxyethoxy)-3-hexene is a flavouring ingredient.
Structure
Data?1563863257
Synonyms
ValueSource
(3Z)-1-(1-Ethoxyethoxy)-3-hexeneHMDB
(e)-1-(1-Ethoxyethoxy)-3-hexeneHMDB
(e)-1-(1-Ethoxyethoxy)hex-3-eneHMDB
(Z)-1-(1-Ethoxyethoxy)hex-3-eneHMDB
(Z)-1-Ethoxy-1-(3-hexenyloxy)ethaneHMDB
1-(1-Ethoxyethoxy)-(3E)-3-hexeneHMDB
1-(1-Ethoxyethoxy)-(3Z)-3-hexeneHMDB
1-(1-Ethoxyethoxy)-(e)-3-hexeneHMDB
1-(1-Ethoxyethoxy)-(Z)-3-hexeneHMDB
1-Ethoxy-1-(3-hexenyloxy)-(Z)-ethaneHMDB
3,5-Dioxa-4-methyl-8-cis-undeceneHMDB
3,5-Dioxa-4-methyl-8-trans-undeceneHMDB
3,5-Dioxa-4-methyl-8-undecene (Z)HMDB
Acetaldehyde ethyl cis-3-hexenyl acetalHMDB
Acetaldehyde ethyl cis-3-hexenylacetalHMDB
Acetaldehyde ethyl trans-3-hexenyl acetalHMDB
Acetaldehyde, ethyl cis-3-hexenyl acetalHMDB
cis-3-Hexenyl ethyl acetalHMDB
Ethyl (Z)-3-hexenyl acetalHMDB
Ethyl 3-hexenyl acetal(Z)-acetaldehydeHMDB
Ethyl cis-3-hexenyl acetalHMDB
Ethyl cis-3-hexenyl acetal acetaldehydeHMDB
Ethyl-(cis-3-hexene)yl acetalHMDB
Leaf acetalHMDB
Leaf alcohol (ethyl) acetalHMDB
Leaf alcohol acetalHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name1-ethoxy-1-[(3E)-hex-3-en-1-yloxy]ethane
Traditional Name1-ethoxy-1-[(3E)-hex-3-en-1-yloxy]ethane
CAS Registry Number28069-74-1
SMILES
CCOC(C)OCC\C=C\CC
InChI Identifier
InChI=1S/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
InChI KeyPAEBAEDUARAOSG-VOTSOKGWSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetals. These are organic compounds containing the acetal functional group.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassEthers
Sub ClassAcetals
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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 Solubility0.17 g/LALOGPS
logP3.09ALOGPS
logP2.63ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity52.65 m³·mol⁻¹ChemAxon
Polarizability21.39 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)splash10-00dj-9000000000-6cf806fbe71972cdc865JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dj-9000000000-6cf806fbe71972cdc865JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xs-9100000000-3bd3dda164b33d4e6d76JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4900000000-343e87cca85686faaed2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-416ce3cf8af880173eaaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-9000000000-83bfe80a50c6ee53cb8eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-5900000000-7295b9e8c7edf2015710JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9200000000-2642ed16dcfda6bb3359JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01vp-9000000000-936c675c6a836af44550JSpectraViewer | MoNA
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
FoodDB IDFDB018202
KNApSAcK IDNot Available
Chemspider ID4576467
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463962
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .