You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:33:09 UTC
Update Date2019-07-23 06:26:08 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?1563863168
Synonyms
ValueSource
(3Z)-7,7-Diethoxy-3-hepteneHMDB
(Z)-7,7-Diethoxy-3-hepteneHMDB
4-Heptenal diethyl acetalHMDB
cis-4-Heptenal diethyl acetalHMDB
FEMA 3349HMDB
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
DescriptionThis compound belongs to the class of organic compounds known as acetals. These 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

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 Solubility0.088 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fba-9100000000-cf38b6f752351324c139JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fba-9100000000-cf38b6f752351324c139JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lr-9400000000-456cfc16550e4acf5731JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-4ee287e6d1899095f653JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9300000000-dcf57e82fb680529199dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-c960e18c78a1e31badecJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-b51b68c672d2ad4ae7f4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-5900000000-c483b4624d2234e601a3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-022a-9400000000-2bf7204d2849e51774b7JSpectraViewer | MoNA
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
FoodDB 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
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.. .