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Octanal (FDB003339)

Record Information
Version1.0
Creation date2010-04-08 22:05:45 UTC
Update date2020-09-17 15:31:09 UTC
Primary IDFDB003339
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctanal
DescriptionCaprylaldehyde also known as Octanal, or aldehyde C8, belongs to the class of organic compounds known as medium-chain aldehydes, which are aldehydes with a chain length between 6 and 12 carbon atoms. Octanal is a fatty aldehyde lipid molecule. It is produced by hydroformylation of heptene and the dehydrogenation of 1-octanol ( doi:10.1002/14356007.a01_321.pub2 ). Caprylaldehyde is very hydrophobic, practically insoluble in water, and relatively neutral. Octanal is colorless or lightly yellow tinged fragrant liquid with a fruit-like (green, orange, rose, coconut) odor and a waxy, citrus or fruity taste. It occurs naturally in citrus (such as blood orange, lime, mandarin, orange) and other oils from bergamot, blood orange, lime, lemon, grapefruit, orange peel and yuzu peel. Caprylaldehyde is found in carrot root, celery shoot and leaf, ceylon cinnamon leaf, rose and witch hazel leaf ( http://www.thegoodscentscompany.com/data/rw1000251.html#tooccur). It is used commercially as a component in perfumes and in flavor production for the food industry. It is also used as a raw material for surfactants, for conditioners, for disinfectants and for plasticizers. It is used as an oil base for lubricants of synthetic resin and for emulsifiers of emulsion polymerization. Octanal is also used as a material for creams and ointments. Additionally, octanal is used as a masking agent, a perfuming agent and a viscosity controlling agent in the food and cosmetic industry.
CAS Number124-13-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP3.19ALOGPS
logP2.54ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-23d54ae7b45c372a73252015-03-01View Spectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-fe177a98511039e9f7a6Spectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-5116ccc02f51ccb0e86aSpectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-b395bc62397f2d3ead7dSpectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-000x-9000000000-70ec440a61fb95915131Spectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-000i-9200000000-f67b980d2d2a991b2179Spectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-000i-9300000000-2f4aa9d5b7cd47e5d002Spectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-0udi-4970000000-957d3c05049cd98e4df4Spectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-fe177a98511039e9f7a6Spectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-5116ccc02f51ccb0e86aSpectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-b395bc62397f2d3ead7dSpectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-000x-9000000000-70ec440a61fb95915131Spectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-000i-9200000000-f67b980d2d2a991b2179Spectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-000i-9300000000-2f4aa9d5b7cd47e5d002Spectrum
GC-MSOctanal, non-derivatized, GC-MS Spectrumsplash10-0udi-4970000000-957d3c05049cd98e4df4Spectrum
Predicted GC-MSOctanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adl-9000000000-e3eb771931f18e535c7bSpectrum
Predicted GC-MSOctanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSOctanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-052f-9000000000-afbedb8b18342773ec252012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-052f-9000000000-5116ccc02f51ccb0e86a2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HP 5970) , Positivesplash10-052f-9000000000-e20fdcbb6710ee07f3032012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-000x-9000000000-70ec440a61fb959151312012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-03di-5900000000-bfe65c70c387eb909dfe2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-e4de633fb7345cb25ac32015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-9600000000-ffa4810bd6f0997adbe22015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-0663d075e83465e0b94a2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-54dee15774147b509eee2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-0c41e22b27b06ecc562d2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7cb58e4c39970a374f812015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-e8448bc978ba2df6edde2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-6d2914c732c6d3bc363a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9000000000-e50228b21fdc354e7b1e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-9000000000-834db11e54f8e63184e92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-35e82065f007831a25822021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2e7e4295287c08d9ab422021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, methanol, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, methanol, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
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
Food Biomarker OntologyNot Available
VMH IDNot Available
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.