Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:27 UTC
Update Date2023-02-21 17:19:15 UTC
HMDB IDHMDB0029760
Secondary Accession Numbers
  • HMDB29760
Metabolite Identification
Common 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.
Structure
Data?1676999955
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
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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point76.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility179.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.302 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.72631661259
DarkChem[M-H]-140.45531661259
DeepCCS[M+H]+143.05630932474
DeepCCS[M-H]-140.22830932474
DeepCCS[M-2H]-176.84730932474
DeepCCS[M+Na]+152.15630932474
AllCCS[M+H]+144.032859911
AllCCS[M+H-H2O]+140.132859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.732859911
AllCCS[M-H]-144.332859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-148.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-Diethoxy-2-hexeneCCC\C=C\C(OCC)OCC1265.2Standard polar33892256
1,1-Diethoxy-2-hexeneCCC\C=C\C(OCC)OCC1102.2Standard non polar33892256
1,1-Diethoxy-2-hexeneCCC\C=C\C(OCC)OCC1105.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxy-2-hexene EI-B (Non-derivatized)splash10-056r-9200000000-df0ab4050243adc6680b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxy-2-hexene EI-B (Non-derivatized)splash10-056r-9200000000-df0ab4050243adc6680b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Diethoxy-2-hexene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9300000000-4908b9a494fe3ccdc69b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Diethoxy-2-hexene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Diethoxy-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-Diethoxy-2-hexene 10V, Positive-QTOFsplash10-00di-2900000000-32a14b31e45b4fe847e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 20V, Positive-QTOFsplash10-0002-9300000000-0b2ab31d6fedd6fc8d5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 40V, Positive-QTOFsplash10-0aou-9000000000-d9dde93a405dda12cdab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 10V, Negative-QTOFsplash10-00di-1900000000-3d195dad4760576487c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 20V, Negative-QTOFsplash10-00fs-6900000000-9604b8088400148ee7d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 40V, Negative-QTOFsplash10-0002-9200000000-4ee03fa557cd088349f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 10V, Negative-QTOFsplash10-00fr-5900000000-ec662c1a38dfa6a546bf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 20V, Negative-QTOFsplash10-0002-9000000000-894e59c0ea775dcc26e12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 40V, Negative-QTOFsplash10-0002-9000000000-abad74abf0395f5265242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 10V, Positive-QTOFsplash10-001i-9200000000-395560542f91fdc2624a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 20V, Positive-QTOFsplash10-001i-9000000000-a03526f5c4fcbe0410332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 40V, Positive-QTOFsplash10-001l-9000000000-ab5f773369f3a77f0d2e2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026561
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.. .