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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:33:09 UTC
Update Date2023-02-21 17:26:25 UTC
HMDB IDHMDB0038267
Secondary Accession Numbers
  • HMDB38267
Metabolite Identification
Common Name7,7-Diethoxy-3-heptene
Description7,7-Diethoxy-3-heptene, also known as cis-4-heptenal diethyl acetal, is a member of the class of compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 (R' is not hydrogen) and are 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. 7,7-Diethoxy-3-heptene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 7,7-Diethoxy-3-heptene is a flavouring ingredient used to impart cream or butter-like flavour (FEMA 3349), and it is used as a food additive (EAFUS: Everything Added to Food in the United States).
Structure
Data?1677000385
Synonyms
ValueSource
cis-4-HEPTENAL diethyl acetalHMDB
FEMA 3349HMDB
(3Z)-7,7-Diethoxy-3-hepteneHMDB
(Z)-7,7-Diethoxy-3-hepteneHMDB
4-Heptenal diethyl acetalHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Name(3Z)-7,7-diethoxyhept-3-ene
Traditional Name(3Z)-7,7-diethoxyhept-3-ene
CAS Registry Number18492-65-4
SMILES
CCOC(CC\C=C/CC)OCC
InChI Identifier
InChI=1S/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7-
InChI KeyBOALWZNGHWYCRG-FPLPWBNLSA-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point93.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.253 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.088 g/LALOGPS
logP3.52ALOGPS
logP3.18ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity57.19 m³·mol⁻¹ChemAxon
Polarizability23.18 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]+146.36831661259
DarkChem[M-H]-143.99331661259
DeepCCS[M+H]+146.2630932474
DeepCCS[M-H]-143.64830932474
DeepCCS[M-2H]-179.77430932474
DeepCCS[M+Na]+155.16530932474
AllCCS[M+H]+148.632859911
AllCCS[M+H-H2O]+144.932859911
AllCCS[M+NH4]+152.232859911
AllCCS[M+Na]+153.232859911
AllCCS[M-H]-149.132859911
AllCCS[M+Na-2H]-150.832859911
AllCCS[M+HCOO]-152.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7,7-Diethoxy-3-hepteneCCOC(CC\C=C/CC)OCC1334.8Standard polar33892256
7,7-Diethoxy-3-hepteneCCOC(CC\C=C/CC)OCC1189.9Standard non polar33892256
7,7-Diethoxy-3-hepteneCCOC(CC\C=C/CC)OCC1196.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 7,7-Diethoxy-3-heptene EI-B (Non-derivatized)splash10-0fba-9100000000-cf38b6f752351324c1392017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 7,7-Diethoxy-3-heptene EI-B (Non-derivatized)splash10-0fba-9100000000-cf38b6f752351324c1392018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,7-Diethoxy-3-heptene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lr-9400000000-456cfc16550e4acf57312017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,7-Diethoxy-3-heptene 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 - 7,7-Diethoxy-3-heptene 10V, Positive-QTOFsplash10-000i-2900000000-4ee287e6d1899095f6532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 20V, Positive-QTOFsplash10-0002-9300000000-dcf57e82fb680529199d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 40V, Positive-QTOFsplash10-052f-9000000000-c960e18c78a1e31badec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 10V, Negative-QTOFsplash10-000i-1900000000-b51b68c672d2ad4ae7f42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 20V, Negative-QTOFsplash10-000i-5900000000-c483b4624d2234e601a32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 40V, Negative-QTOFsplash10-022a-9400000000-2bf7204d2849e51774b72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 10V, Negative-QTOFsplash10-000i-2900000000-5d822069eae7e25eb1832021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 20V, Negative-QTOFsplash10-0007-9700000000-181135c2709aef6ef1702021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 40V, Negative-QTOFsplash10-03fr-6900000000-0b632fe5c3a54da3b39f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 10V, Positive-QTOFsplash10-0005-9300000000-3a42af202bd75961f84d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 20V, Positive-QTOFsplash10-000b-9000000000-c9ddd7dc5a71093714402021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 40V, Positive-QTOFsplash10-052e-9000000000-bb897b6d5a2753b8594d2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB017563
KNApSAcK IDNot Available
Chemspider ID4520451
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5369371
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1025701
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.. .