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Showing Compound 2-Isopropyl-5-methyl-2-hexenal (FDB016156)

Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2019-11-26 03:12:50 UTC
Primary IDFDB016156
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Isopropyl-5-methyl-2-hexenal
Description2-Isopropyl-5-methyl-2-hexenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-Isopropyl-5-methyl-2-hexenal is a blueberry, green, and herbal tasting compound. 2-Isopropyl-5-methyl-2-hexenal has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, cocoa and cocoa products, cocoa beans (Theobroma cacao), and fruits. This could make 2-isopropyl-5-methyl-2-hexenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Isopropyl-5-methyl-2-hexenal.
CAS Number35158-25-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(2E)-2-Isopropyl-5-methyl-2-hexenalHMDB
2,6-Dimethyl-3-formyl-3-hepteneHMDB
2-Isopropyl-3-isobutylacroleinHMDB
2-Isopropyl-5-methyl-2-hexen-1-alHMDB
2-Isopropyl-5-methylhex-2-enalHMDB
5-Methyl-2-(1-methylethyl)-2-hexen-1-alHMDB
5-Methyl-2-(1-methylethyl)-2-hexenalHMDB
5-Methyl-2-(1-methylethyl)-2-hexenal, 9ciHMDB
alpha-Isopropyl-beta-isobutylacroleinHMDB
cis-5-Methyl-2-isopropyl-2-hexen-1-alHMDB
FEMA 3406HMDB
Isodihydroavandulyl aldehydeHMDB
Isodihydrolavandulyl aldehydeHMDB
Isodihydrovandulyl aldehydeHMDB
trans-5-Methyl-2-isopropyl-2-hexen-1-alHMDB
2-Hexen-1-al, 2-isopropyl-5-methyl-biospider
2-Hexen-1-al, 5-methyl-2-(1-methylethyl)-biospider
2-Hexenal, 2-isopropyl-5-methyl-biospider
2-Hexenal, 5-methyl-2-(1-methylethyl)-biospider
5-Methyl-2-(1-methylethyl)-2-hexenal, 9CIdb_source
Alpha-isopropyl-beta-isobutylacroleinbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP3.39ALOGPS
logP3.06ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.3 m³·mol⁻¹ChemAxon
Polarizability18.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O
IUPAC name(2Z)-5-methyl-2-(propan-2-yl)hex-2-enal
InChI IdentifierInChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+
InChI KeyIOLQAHFPDADCHJ-UXBLZVDNSA-N
Isomeric SMILESCC(C)C\C=C(/C=O)C(C)C
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
Classification
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.87%; H 11.76%; O 10.37%DFC
Melting PointNot Available
Boiling PointBp2.5 45-50°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.85DFC
Refractive Indexn20D 1.4459DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Isopropyl-5-methyl-2-hexenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ox-8900000000-2eda83b25bb9b5a76b9bSpectrum
Predicted GC-MS2-Isopropyl-5-methyl-2-hexenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Isopropyl-5-methyl-2-hexenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-bdc422779e0659e0e48b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9300000000-b08b2a636141a1ebd94b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9000000000-80859f1e3ed8ba1f3b192017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-64ee47d9cbcce098b4e12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fb9-0900000000-fbc5661a6e86df8e6b432017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-6900000000-f8fa22df06902f949f462017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-07w9-9300000000-73bd266b5350374fe1bb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0535-9000000000-7a997ada1de8af48de3c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-68b9fe3cec041b39c2732021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-e8eac26894c2d1a8bec92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-c99472d65c30a01dfb442021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05q9-9700000000-c1fb78ed1630b951f2d92021-09-25View Spectrum
NMRNot Available
ChemSpider ID10301919
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5892299
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37161
CRC / DFC (Dictionary of Food Compounds) IDKOO42-D:KOO42-D
EAFUS ID1926
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1012451
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lavender
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blueberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tomato
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference