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Showing Compound 2,2-Dimethylhexanal (FDB005522)

Record Information
Version1.0
Creation date2010-04-08 22:06:43 UTC
Update date2019-11-26 03:00:36 UTC
Primary IDFDB005522
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,2-Dimethylhexanal
Description(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetate belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on (5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetate.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
logP9.24ChemAxon
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area105.2 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity185.26 m³·mol⁻¹ChemAxon
Polarizability72.15 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC59H74O12
IUPAC name(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetate
InChI IdentifierInChI=1S/C39H48O8.C20H26O4/c1-22-24(3)36-32(26(5)34(22)44-28(7)40)15-19-38(9,46-36)17-11-13-30(42)21-31(43)14-12-18-39(10)20-16-33-27(6)35(45-29(8)41)23(2)25(4)37(33)47-39;1-12(21)11-16(22)7-6-9-20(5)10-8-17-15(4)18(23)13(2)14(3)19(17)24-20/h11-14H,15-21H2,1-10H3;6-7,23H,8-11H2,1-5H3/b13-11+,14-12+;7-6+
InChI KeySTEBXSCCMKRNFN-NZCDHXEHSA-N
Isomeric SMILESCC(=O)CC(=O)\C=C\CC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1.CC(=O)OC1=C(C)C(C)=C2OC(C)(C\C=C\C(=O)CC(=O)\C=C\CC3(C)CCC4=C(C)C(OC(C)=O)=C(C)C(C)=C4O3)CCC2=C1C
Average Molecular Weight975.2117
Monoisotopic Molecular Weight974.518027832
Classification
Description Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • Alkyl aryl ether
  • 1,3-diketone
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Carboxylic acid ester
  • Ketone
  • Ether
  • Oxacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-1f6c8821ace85d07a3b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-1f6c8821ace85d07a3b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-1f6c8821ace85d07a3b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000000009-370628712eb0b0311f212016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000000009-370628712eb0b0311f212016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0000000009-370628712eb0b0311f212016-08-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9897871
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID2,2-DIMETHYL-HEXANAL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).