Record Information
Version1.0
Creation date2010-04-08 22:10:21 UTC
Update date2018-05-28 23:39:09 UTC
Primary IDFDB012768
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDecanal
DescriptionConstituent of Cassia, Neroli and other oils especies citrus peel oilsand is also present in coriander leaf or seed, caviar, roast turkey, roast filbert, green tea, fish oil, hop oil and beer. Flavouring agent Decanal is an organic compound with the chemical formula C9H19CHO. It is the simplest ten-carbon aldehyde. Decanal occurs naturally and is used in fragrances and flavoring. Decanal occurs in nature and is an important component in citrus along with octanal, citral, and sinensal. Decanal is also an important component of buckwheat odour. Decanal is found in many foods, some of which are lime, citrus, fats and oils, and garden tomato (variety).
CAS Number112-31-2
Structure
Thumb
Synonyms
SynonymSource
1-DecanalChEBI
1-Decyl aldehydeChEBI
CapraldehydeChEBI
CaprinaldehydeChEBI
DecanaldehydeChEBI
N-DecaldehydeChEBI
N-DecanalChEBI
N-Decyl aldehydeChEBI
1-Decanal(mixed isomers)HMDB
Aldehyde C10HMDB
C-10 AldehydeHMDB
Capric aldehydeHMDB
Caprinic aldehydeHMDB
DecaldehydeHMDB
Decanal (acd/name 4.0)HMDB
Decyl aldehydeHMDB
Decylic aldehydeHMDB
N-Decanal (capric aldehyde)HMDB
Aldehyde C-10biospider
Aldehyde c10biospider
FEMA 2362db_source
N-decaldehydebiospider
N-decanalbiospider
N-decanal (capric aldehyde)biospider
N-decyl aldehydebiospider
N-decylaldehydebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0077 g/LALOGPS
logP4.44ALOGPS
logP3.43ChemAxon
logS-4.3ALOGPS
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 Count8ChemAxon
Refractivity48.55 m³·mol⁻¹ChemAxon
Polarizability20.66 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O
IUPAC namedecanal
InChI IdentifierInChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
InChI KeyKSMVZQYAVGTKIV-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCC=O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
Classification
DescriptionThis compound 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 76.86%; H 12.90%; O 10.24%DFC
Melting PointMp -5 approx.°DFC
Boiling PointBp7 81°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 1.4887DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-7749bc046eaf4c263d51View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-87164b5c9889aeaf6447View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-68c403b2d9fe194c1c55View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05mo-9100000000-d33aea8d64934a73baadView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-7749bc046eaf4c263d51View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-87164b5c9889aeaf6447View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-68c403b2d9fe194c1c55View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05mo-9100000000-d33aea8d64934a73baadView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05g3-9100000000-74578afa9afd554784e5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-052f-9000000000-27a6eb7adbde8b4df4ebView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-052f-9000000000-6583e86a6ea49f801678View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HP 5970) , Positivesplash10-052f-9000000000-68c403b2d9fe194c1c55View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-05mo-9100000000-d33aea8d64934a73baadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-2364cb822acc74394aa5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-8900000000-a60793d40772b1ee3917View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-13163f941fae3335f3dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-f8919934fe6be4ffd0faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2900000000-96f0e3848fdde9ff6026View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-3a8fd3c6c088c5e11ca6View in MoNA
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-5c4742446d704137c4cdView in MoNA
1D NMR1H 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 ID7883
ChEMBL IDCHEMBL2228377
KEGG Compound IDC12307
Pubchem Compound ID8175
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11623
CRC / DFC (Dictionary of Food Compounds) IDHKR57-R:HKR57-R
EAFUS ID831
Dr. Duke IDN-DECANAL|DECANAL|DECYL-ALDEHYDE|CAPRINALDEHYDE|N-DECYLALDEHYDE
BIGG IDNot Available
KNApSAcK IDC00030099
HET IDNot Available
Flavornet ID112-31-2
GoodScent IDrw1000171
SuperScent IDNot Available
Wikipedia IDDecanal
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
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
orange peel
  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.
tallow
  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
sweet
  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.
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.
floral
  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.