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Lauric aldehyde (FDB012137)

Record Information
Version1.0
Creation date2010-04-08 22:10:00 UTC
Update date2020-09-17 15:31:11 UTC
Primary IDFDB012137
Secondary Accession Numbers
  • FDB005191
Chemical Information
FooDB NameLauric aldehyde
DescriptionLauryl aldehyde also known as lauric aldehyde, belongs to the class of organic compounds known as medium-chain aldehydes, with a chain length between 6 and 12 carbon atoms. It has a dodecane backbone where the two hydrogens attached to a terminal carbon are replaced by an oxo group. Lauric aldehyde is a fatty aldehyde lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. It is a colorless to pale yellow clear liquid with an aldehydic, green, floral citrus, soapy, and waxy odor with a soapy, waxy, citrus, orange, mandarin flavor ( http://www.thegoodscentscompany.com/data/rw1000371.html#toorgano). Lauryl aldehyde is found in highest concentrations in corianders, sweet oranges, and lemons and in lower concentrations in mandarin orange (clementine, tangerine) and limes. Lauryl aldehyde has also been detected in fruits, mollusks, citrus, carrots, and wild celeries. This could make lauryl aldehyde a potential biomarker for the consumption of these foods.
CAS Number112-54-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0009 g/LALOGPS
logP5.46ALOGPS
logP4.32ChemAxon
logS-5.3ALOGPS
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 Count10ChemAxon
Refractivity57.75 m³·mol⁻¹ChemAxon
Polarizability24.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H24O
IUPAC namedodecanal
InChI IdentifierInChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
InChI KeyHFJRKMMYBMWEAD-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCC=O
Average Molecular Weight184.3184
Monoisotopic Molecular Weight184.18271539
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:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.20%; H 13.12%; O 8.68%DFC
Melting PointMp 44.5°DFC
Boiling PointBp22 142-143°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd2525 0.83DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSD-Decylaldehyde, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-7f7646c6c5dfd05b37e1Spectrum
GC-MSD-Decylaldehyde, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-d6c6fff4af8756f0fdb0Spectrum
GC-MSD-Decylaldehyde, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-7f7646c6c5dfd05b37e1Spectrum
GC-MSD-Decylaldehyde, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-d6c6fff4af8756f0fdb0Spectrum
Predicted GC-MSD-Decylaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02j2-9400000000-23ddc60a7786595fbe27Spectrum
Predicted GC-MSD-Decylaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-3a1e54b428a0d9dc160d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-7900000000-21d3367239d672156d0a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-01de305a88bcdbc6d7372016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-0aa5f462182f3303a8d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-1786629ada02cfeb0ebb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-daa61ab687d5ad3dd8312016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-ca9602a541fe011da51a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-8f5abee14024dddc04202021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9200000000-71e6fe66b32315ce6bb92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-9000000000-4e5adeb42b91277d4ad02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-5356224ef7dd7d573fc72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-d9cd4ebe690de6616bf82021-09-24View Spectrum
NMRNot Available
ChemSpider ID7902
ChEMBL IDCHEMBL2228373
KEGG Compound IDC02278
Pubchem Compound ID8194
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33933
CRC / DFC (Dictionary of Food Compounds) IDHDN52-V:HDN52-V
EAFUS ID1985
Dr. Duke ID2-DODECANAL|DODECANAL|LAURALDEHYDE
BIGG IDNot Available
KNApSAcK IDC00030644
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID112-54-9
GoodScent IDrw1000371
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
irritantDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
lily
  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
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
citrus
  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.
soapy
  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.
aldehydic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  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
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).