Record Information
Version1.0
Creation date2011-09-21 00:22:54 UTC
Update date2019-11-26 03:21:07 UTC
Primary IDFDB022988
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameStearaldehyde
DescriptionStearaldehyde or octadecanal is a normal long chain fatty aldehyde that can be found in total lipid extracts of muscle tissue. Stearaldehyde can also be found in the plasma of patients with Sjogren-Larsson syndrome. Sjogren-Larsson syndrome (SLS) is an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH). (PMID 14564703, 11408337). Octadecanal is often used as the substrate of choice to test FALDH activity in patients suspected of having Sjogren-Larsson syndrome. [HMDB]
CAS Number638-66-4
Structure
Thumb
Synonyms
SynonymSource
1-OctadecanalHMDB
N-OctadecanalHMDB
OctadecanalHMDB
Octadecyl aldehydeHMDB
Stearyl aldehydeHMDB
1-octadecanalhmdb
n-Octadecanalhmdb
stearaldehydehmdb
Predicted Properties
PropertyValueSource
Water Solubility2.2e-05 g/LALOGPS
logP8.39ALOGPS
logP6.99ChemAxon
logS-7.1ALOGPS
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 Count16ChemAxon
Refractivity85.36 m³·mol⁻¹ChemAxon
Polarizability37.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H36O
IUPAC nameoctadecanal
InChI IdentifierInChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3
InChI KeyFWWQKRXKHIRPJY-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCC=O
Average Molecular Weight268.4778
Monoisotopic Molecular Weight268.276615774
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 stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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
Predicted GC-MSStearaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004s-7920000000-eb77cea6ff1e2f9e61d8Spectrum
Predicted GC-MSStearaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSStearaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-30cb04aa807a847348002017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-7590000000-6c6b80daaa3bc91991182017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9630000000-3fafc3f8eb8a81ab4af62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-ac08a0577c1a4bcdf9fa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1090000000-732200f51dde19b2d0962017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9120000000-e69838e719f7414221262017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4190000000-b83032ede5096c39cb402021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9320000000-a709a5ea2f32a3eee6ef2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-b6fda74f9776755394d82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-f8d52a37bd931625f1892021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-d619cf7178e25dd8c5a22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9460000000-cbe221841a02141928272021-09-25View Spectrum
NMRNot Available
ChemSpider ID12016
ChEMBL IDNot Available
KEGG Compound IDC01838
Pubchem Compound ID12533
Pubchem Substance IDNot Available
ChEBI ID17034
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02384
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID638-66-4
GoodScent IDrw1419411
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
oil
  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
oily
  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