Record Information
Version1.0
Creation date2010-04-08 22:07:55 UTC
Update date2018-05-28 23:16:35 UTC
Primary IDFDB008082
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-2-Hexenal
DescriptionIt is used in perfumery and flavourings. (E)-2-Hexenal is found in many foods, some of which are safflower, sweet bay, white cabbage, and garden tomato (variety).
CAS Number505-57-7
Structure
Thumb
Synonyms
SynonymSource
2-HexenaldehydeChEBI
3-Propyl-acroleinChEBI
alpha,beta-HexylenaldehydeChEBI
Alpha.beta-hexylenaldehydChEBI
beta-PropylacroleinChEBI
Hexen-2-alChEBI
Hexen-2-en-1-alChEBI
Hexylenic aldehydeChEBI
Leaf aldehydeChEBI
a,b-HexylenaldehydeGenerator
Α,β-hexylenaldehydeGenerator
b-PropylacroleinGenerator
Β-propylacroleinGenerator
2-Hexen-1-alHMDB
3-Propyl acroleinHMDB
3-PropylacroleinHMDB
beta-Propyl acroleinHMDB
FEMA 2560HMDB
Hex-2-en-1-alHMDB
Hex-2-enalHMDB
HexenalHMDB
EvipanMeSH
HexobarbitalMeSH
Hexobarbital, sodiumMeSH
HexobarbitoneMeSH
Sodium hexobarbitalMeSH
(2E)-2-Hexenalbiospider
(2E)-Hex-2-enalbiospider
(E)-2-Hexen-1-albiospider
(E)-2-Hexenalbiospider
(E)-Hex-2-en-1-albiospider
(E)-Hex-2-enalbiospider
(E)-Hexenalbiospider
2-(E)-hexenalbiospider
2-Hexenal, (2E)-biospider
2-Hexenal, (E)-biospider
2-Hexenal, Ebiospider
2-trans-Hexenalbiospider
Hex-2(E)-enalbiospider
Hex-trans-2-enalbiospider
trans-2-Hexen-1-albiospider
trans-2-Hexenalbiospider
trans-Hex-2-enalbiospider
Predicted Properties
PropertyValueSource
Water Solubility3.2 g/LALOGPS
logP1.8ALOGPS
logP1.65ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.24 m³·mol⁻¹ChemAxon
Polarizability11.57 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H10O
IUPAC namehex-2-enal
InChI IdentifierInChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
InChI KeyMBDOYVRWFFCFHM-UHFFFAOYSA-N
Isomeric SMILESCCCC=CC=O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
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 Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.43%; H 10.27%; O 16.30%DFC
Melting PointNot Available
Boiling PointBp12 43°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4480DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05r0-9000000000-f80d6978daedea323aa6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-db77fc4d5edd7bdc3907View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9000000000-8c4cc267531a0c711b32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-1018f15c3b2d6e22c226View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-9232ec723afab464ccc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-a839e50ee7ad7503877eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4a1d88a16ebce778de70View in MoNA
ChemSpider ID4444608
ChEMBL IDCHEMBL2228570
KEGG Compound IDC08497
Pubchem Compound ID5281168
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31496
CRC / DFC (Dictionary of Food Compounds) IDDBR59-Q:DBR60-K
EAFUS IDNot Available
Dr. Duke IDTRANS-2-HEXENAL|TRANS-HEX-2-ENAL|(E)-2-HEXENAL|HEX-TRANS-2-ENAL
BIGG IDNot Available
KNApSAcK IDC00000351
HET IDNot Available
Flavornet ID6728-26-3
GoodScent IDrw1013831
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 / Bioactivities
DescriptorIDDefinitionReference
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
paramecicideDUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
prosticideDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
apple
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
green
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheesy
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.