Record Information
Version1.0
Creation date2010-04-08 22:05:45 UTC
Update date2018-05-28 23:11:56 UTC
Primary IDFDB003339
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctanal
DescriptionIsolated from various plant oils especies Citrus subspeciesand is also present in kumquat peel oil, cardamom, coriander, caraway and other herbs. Flavouring agent, used in artificial citrus formulations Octanal is a substrate for Fatty aldehyde dehydrogenase and Alcohol dehydrogenase.; Octanal is an aldehyde with the chemical formula C8H16O. It occurs natuarally as a colorless or lightly yellow tinged liquid with a fruit-like odor. It is a fairly combustible liquid. It is used commercially as a component in perfumes and in flavor production for the food industry. Octanal is found in many foods, some of which are pili nut, common chokecherry, pepper (spice), and pasta.
CAS Number124-13-0
Structure
Thumb
Synonyms
SynonymSource
1-CaprylaldehydeChEBI
1-OctaldehydeChEBI
1-OctanalChEBI
1-OctylaldehydeChEBI
Aldehyde C-8ChEBI
C-8 AldehydeChEBI
CaprylaldehydChEBI
Caprylic aldehydeChEBI
KaprylaldehydChEBI
N-CaprylaldehydeChEBI
N-OctaldehydeChEBI
N-OctanalChEBI
N-Octyl aldehydeChEBI
N-OctylalChEBI
Octan-1-alChEBI
OctanaldehydeChEBI
Octanoic aldehydeChEBI
OctylaldehydChEBI
OctylaldehydeChEBI
OktanalChEBI
OktylaldehydChEBI
OctanalMeSH
CaprylaldehydeChEBI
Aldehyde C8HMDB
Antifoam-LFHMDB
OctaldehydeHMDB
Antifoam-lfHMDB
Capryl aldehydebiospider
FEMA 2797db_source
N-Caprylic aldehydebiospider
Octyl aldehydedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP3.19ALOGPS
logP2.54ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity39.35 m³·mol⁻¹ChemAxon
Polarizability16.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H16O
IUPAC nameoctanal
InChI IdentifierInChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
InChI KeyNUJGJRNETVAIRJ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC=O
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
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
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 74.94%; H 12.58%; O 12.48%DFC
Melting Point-23 oC
Boiling PointBp20 72°DFC
Experimental Water Solubility0.56 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.82DFC
Refractive Indexn26D 1.4167DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-fe177a98511039e9f7a6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-5116ccc02f51ccb0e86aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-b395bc62397f2d3ead7dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-70ec440a61fb95915131View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9200000000-f67b980d2d2a991b2179View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9300000000-2f4aa9d5b7cd47e5d002View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-4970000000-957d3c05049cd98e4df4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-fe177a98511039e9f7a6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-5116ccc02f51ccb0e86aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-b395bc62397f2d3ead7dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-70ec440a61fb95915131View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9200000000-f67b980d2d2a991b2179View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9300000000-2f4aa9d5b7cd47e5d002View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-4970000000-957d3c05049cd98e4df4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-9000000000-e3eb771931f18e535c7bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-052f-9000000000-afbedb8b18342773ec25View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-052f-9000000000-5116ccc02f51ccb0e86aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HP 5970) , Positivesplash10-052f-9000000000-e20fdcbb6710ee07f303View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-000x-9000000000-70ec440a61fb95915131View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-e4de633fb7345cb25ac3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-9600000000-ffa4810bd6f0997adbe2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-0663d075e83465e0b94aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-54dee15774147b509eeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-0c41e22b27b06ecc562dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7cb58e4c39970a374f81View in MoNA
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-23d54ae7b45c372a7325View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID441
ChEMBL IDCHEMBL18407
KEGG Compound IDC01545
Pubchem Compound ID454
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01140
CRC / DFC (Dictionary of Food Compounds) IDCWB57-S:CWB57-S
EAFUS ID2747
Dr. Duke IDOCTYL-ALDEHYDE|OCTAN-1-AL|OCTANAL|N-OCTANAL
BIGG IDNot Available
KNApSAcK IDC00030880
HET IDOYA
Flavornet ID124-13-0
GoodScent IDrw1000251
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
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fat
  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
soap
  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
lemon
  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.
aldehydic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange peel
  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.
Files
MSDSshow
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.