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Showing Compound 1,1-Diethoxy-2-hexene (FDB000965)

Record Information
Version1.0
Creation date2010-04-08 22:04:47 UTC
Update date2015-07-20 21:36:26 UTC
Primary IDFDB000965
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,1-Diethoxy-2-hexene
Description1,1-Diethoxy-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-Diethoxy-2-hexene is a caraway, celery, and dry tasting compound. Based on a literature review very few articles have been published on 1,1-Diethoxy-2-hexene.
CAS Number67746-30-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(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
(E)-1,1-Diethoxyhex-2-enebiospider
1,1-Diethoxy-(2e)-2-hexeneHMDB
1,1-Diethoxy-2-hexenedb_source
2-Hexene, 1,1-diethoxy-biospider
2-Hexene, 1,1-diethoxy-, (2E)-biospider
2-Hexene, 1,1-diethoxy-, (E)-biospider
Trans-2-hexenal Diethyl Acetalbiospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H20O2
IUPAC name(2E)-1,1-diethoxyhex-2-ene
InChI IdentifierInChI=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
Isomeric SMILESCCC\C=C\C(OCC)OCC
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

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting PointNot Available
Boiling PointBp55 95-98°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.85DFC
Refractive Indexn20D 1.4210DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1,1-Diethoxy-2-hexene, non-derivatized, GC-MS Spectrumsplash10-056r-9200000000-df0ab4050243adc6680bSpectrum
GC-MS1,1-Diethoxy-2-hexene, non-derivatized, GC-MS Spectrumsplash10-056r-9200000000-df0ab4050243adc6680bSpectrum
Predicted GC-MS1,1-Diethoxy-2-hexene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004j-9300000000-4908b9a494fe3ccdc69bSpectrum
Predicted GC-MS1,1-Diethoxy-2-hexene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,1-Diethoxy-2-hexene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-32a14b31e45b4fe847e42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9300000000-0b2ab31d6fedd6fc8d5e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9000000000-d9dde93a405dda12cdab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-3d195dad4760576487c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fs-6900000000-9604b8088400148ee7d72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-4ee03fa557cd088349f32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-5900000000-ec662c1a38dfa6a546bf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-894e59c0ea775dcc26e12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-abad74abf0395f5265242021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9200000000-395560542f91fdc2624a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-a03526f5c4fcbe0410332021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9000000000-ab5f773369f3a77f0d2e2021-09-24View Spectrum
NMRNot Available
ChemSpider ID4517218
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5365137
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29760
CRC / DFC (Dictionary of Food Compounds) IDDBR59-Q:BOD54-K
EAFUS ID1639
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026561
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.
pepper
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rooty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
celery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caraway
  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