Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2018-05-29 18:28:34 UTC
Primary IDFDB016156
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Isopropyl-5-methyl-2-hexenal
Description2-Isopropyl-5-methyl-2-hexenal is a flavouring ingredient. It is found in cocoa and preserved feijowa sellowiana fruits. It is a minor aroma constituent of malted barley. It is also found in cereals and cereal products.
CAS Number35158-25-9
Structure
Thumb
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-8900000000-2eda83b25bb9b5a76b9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-bdc422779e0659e0e48bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9300000000-b08b2a636141a1ebd94bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9000000000-80859f1e3ed8ba1f3b19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-64ee47d9cbcce098b4e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fb9-0900000000-fbc5661a6e86df8e6b43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-6900000000-f8fa22df06902f949f46View in MoNA
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
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