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Showing Compound Hexadecanal (FDB003048)

Record Information
Version1.0
Creation date2010-04-08 22:05:38 UTC
Update date2020-04-21 18:02:55 UTC
Primary IDFDB003048
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexadecanal
DescriptionPalmitaldehyde, also known as 1-hexadecanal, belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, palmitaldehyde is considered to be a fatty aldehyde lipid molecule. Palmitaldehyde is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number629-80-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-HexadecanalChEBI
16-HexadecanalChEBI
N-HexadecanalChEBI
Palmitoyl aldehydeHMDB
HexadecanalHMDB
16-hexadecanalbiospider
N-hexadecanalbiospider
Palmitaldehydedb_source
Palmitaldehyde, 16-Hexadecanalbiospider
Palmitic aldehydedb_source
Palmitoylbiospider
PLYbiospider
Predicted Properties
PropertyValueSource
Water Solubility5.9e-05 g/LALOGPS
logP7.18ALOGPS
logP6.1ChemAxon
logS-6.6ALOGPS
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 Count14ChemAxon
Refractivity76.16 m³·mol⁻¹ChemAxon
Polarizability33.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H32O
IUPAC namehexadecanal
InChI IdentifierInChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3
InChI KeyNIOYUNMRJMEDGI-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCC=O
Average Molecular Weight240.4247
Monoisotopic Molecular Weight240.245315646
Classification
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty aldehydes
Alternative Parents
Substituents
  • Fatty aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 79.93%; H 13.41%; O 6.65%DFC
Melting PointMp 34°DFC
Boiling PointBp29 200-202°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
Charge0
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHexadecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004r-7910000000-db6a900287718c758518Spectrum
Predicted GC-MSHexadecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHexadecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0190000000-88e54e24615fc94485382015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9870000000-3679ce8f10212501edf52015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9500000000-5eda4a41605088fce3d22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-316d73b64e71af6008852015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1090000000-a5b8781e35a4c0e0ef852015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9110000000-602590712b86442e21552015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9380000000-e88a7fd7a1fc2a87e46b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apj-9100000000-85d41c16b53beb7a5dbb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-44804a5b270a0a81233f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-e9cfd21030307afc8fbd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-07283cf79ee3fb6626082021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052o-9530000000-cb97755476c747cf51ec2021-09-22View Spectrum
NMRNot Available
ChemSpider ID959
ChEMBL IDCHEMBL1235338
KEGG Compound IDC00517
Pubchem Compound ID984
Pubchem Substance IDNot Available
ChEBI ID17600
Phenol-Explorer IDNot Available
DrugBank IDDB03381
HMDB IDHMDB01551
CRC / DFC (Dictionary of Food Compounds) IDCQD18-B:CQD18-B
EAFUS IDNot Available
Dr. Duke IDHEXADECANAL
BIGG ID35223
KNApSAcK IDC00007542
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID629-80-1
GoodScent IDrw1419391
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
Enzymes
NameGene NameUniProt ID
Fatty acyl-CoA reductase 2FAR2Q96K12
RhodopsinRHOP08100
Fatty acyl-CoA reductase 1FAR1Q8WVX9
Sphingosine-1-phosphate lyase 1SGPL1O95470
Acyl-CoA-binding proteinDBIP07108
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
cardboard
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content ReferenceNot Available