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Showing Compound (Z)-1-(1-Ethoxyethoxy)-3-hexene (FDB018202)

Record Information
Version1.0
Creation date2010-04-08 22:13:34 UTC
Update date2019-11-26 03:15:51 UTC
Primary IDFDB018202
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Z)-1-(1-Ethoxyethoxy)-3-hexene
Description(Z)-1-(1-Ethoxyethoxy)-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 (Z)-1-(1-Ethoxyethoxy)-3-hexene is an extremely weak basic (essentially neutral) compound (based on its pKa) (Z)-1-(1-Ethoxyethoxy)-3-hexene is an earthy, green, and leaf tasting compound (Z)-1-(1-Ethoxyethoxy)-3-hexene has been detected, but not quantified in, fruits. This could make (Z)-1-(1-ethoxyethoxy)-3-hexene a potential biomarker for the consumption of these foods.
CAS Number28069-74-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(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
(E)-1-(1-Ethoxyethoxy)-3-hexenebiospider
(E)-1-(1-Ethoxyethoxy)hex-3-enebiospider
1-(1-Ethoxyethoxy)-(3e)-3-hexeneHMDB
1-(1-Ethoxyethoxy)-3-hexene, (Z)-biospider
1-Ethoxy-1-(3-hexenyloxy)ethane, (Z)-biospider
3-Hexene, 1-(1-ethoxyethoxy)-, (3E)-biospider
3-Hexene, 1-(1-ethoxyethoxy)-, (3Z)-biospider
3-Hexene, 1-(1-ethoxyethoxy)-, (E)-biospider
3-Hexene, 1-(1-ethoxyethoxy)-, (Z)-biospider
Acetaldehyde, ethyl 3-hexenyl acetal, (Z)-biospider
Ethane, 1-ethoxy-1-(3-hexenyloxy)-, (Z)-biospider
Ethyl Cis-3-hexenyl Acetal Acetaldehydebiospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O2
IUPAC name1-ethoxy-1-[(3E)-hex-3-en-1-yloxy]ethane
InChI IdentifierInChI=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
Isomeric SMILESCCOC(C)OCC\C=C\CC
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
Classification
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

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4900000000-343e87cca85686faaed2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-416ce3cf8af880173eaaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-9000000000-83bfe80a50c6ee53cb8eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-5900000000-7295b9e8c7edf2015710JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9200000000-2642ed16dcfda6bb3359JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01vp-9000000000-936c675c6a836af44550JSpectraViewer
ChemSpider ID4576467
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5463962
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38783
CRC / DFC (Dictionary of Food Compounds) IDLHM70-O:LHM71-P
EAFUS ID10
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007551
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
violet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
natural
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference