7,7-Diethoxy-3-heptene (CHEM031632)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:47:44 UTC
Update Date2016-11-09 01:19:18 UTC
Accession NumberCHEM031632
Identification
Common Name7,7-Diethoxy-3-heptene
ClassSmall Molecule
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).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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 Mass186.291 g/mol
Monoisotopic Mass186.162 g/mol
CAS Registry Number18492-65-4
IUPAC Name(3Z)-7,7-diethoxyhept-3-ene
Traditional Name(3Z)-7,7-diethoxyhept-3-ene
SMILESCCOC(CC\C=C/CC)OCC
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fba-9100000000-cf38b6f752351324c139Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fba-9100000000-cf38b6f752351324c139Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lr-9400000000-456cfc16550e4acf5731Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-4ee287e6d1899095f653Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9300000000-dcf57e82fb680529199dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-c960e18c78a1e31badecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-b51b68c672d2ad4ae7f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-5900000000-c483b4624d2234e601a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-022a-9400000000-2bf7204d2849e51774b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-5d822069eae7e25eb183Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-9700000000-181135c2709aef6ef170Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-6900000000-0b632fe5c3a54da3b39fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0005-9300000000-3a42af202bd75961f84dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-9000000000-c9ddd7dc5a7109371440Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-9000000000-bb897b6d5a2753b8594dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038267
FooDB IDFDB017563
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4520451
ChEBI IDNot Available
PubChem Compound ID5369371
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.