Record Information
Version1.0
Creation date2010-04-08 22:05:39 UTC
Update date2019-11-26 02:58:27 UTC
Primary IDFDB003082
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentadecanal
DescriptionPentadecanal 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, pentadecanal is considered to be a fatty aldehyde lipid molecule. Pentadecanal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number2765-11-9
Structure
Thumb
Synonyms
SynonymSource
1-PentadecanalChEBI
N-PentadecanalChEBI
n-Pentadecanalmanual
Predicted Properties
PropertyValueSource
Water Solubility9.7e-05 g/LALOGPS
logP6.67ALOGPS
logP5.65ChemAxon
logS-6.4ALOGPS
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 Count13ChemAxon
Refractivity71.56 m³·mol⁻¹ChemAxon
Polarizability31.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H30O
IUPAC namepentadecanal
InChI IdentifierInChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3
InChI KeyXGQJZNCFDLXSIJ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCC=O
Average Molecular Weight226.3981
Monoisotopic Molecular Weight226.229665582
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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 79.58%; H 13.36%; O 7.07%DFC
Melting PointMp 24-25°DFC
Boiling PointBp0.2 103-106°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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPentadecanal, non-derivatized, GC-MS Spectrumsplash10-05uu-9000000000-b2ee652bfbf3222f20b9Spectrum
GC-MSPentadecanal, non-derivatized, GC-MS Spectrumsplash10-05uu-9000000000-b2ee652bfbf3222f20b9Spectrum
Predicted GC-MSPentadecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004r-8900000000-aecb8493ae6004bd9709Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1190000000-4e64407418c6e05a8d0dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9850000000-4c68b60c8849c0ddc0a7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-78f8d22ef040426f881aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-bc37d7fd5eb3be86c144Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2190000000-eeb92cbefe34d0e55d58Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9110000000-3aea97d3f14169a3bf74Spectrum
NMRNot Available
ChemSpider ID16729
ChEMBL IDNot Available
KEGG Compound IDC01948
Pubchem Compound ID17697
Pubchem Substance IDNot Available
ChEBI ID17302
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31078
CRC / DFC (Dictionary of Food Compounds) IDCQN97-W:CQN97-W
EAFUS IDNot Available
Dr. Duke IDPENTADECANAL
BIGG IDNot Available
KNApSAcK IDC00030959
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID2765-11-9
GoodScent IDrw1419491
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fresh
  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.
waxy
  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).