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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2012-09-11 18:42:25 UTC
Update Date2019-07-31 22:49:23 UTC
HMDB IDHMDB0033933
Secondary Accession Numbers
  • HMDB33933
Metabolite Identification
Common NameLauric aldehyde
DescriptionLauric aldehyde is found in citrus. Lauric aldehyde occurs in peel oil from Citrus species and kumquat. Also present in ginger, coriander, chervil and scallop. Lauric aldehyde is a flavouring agent.
Structure
Data?1563862483
Synonyms
ValueSource
DodecanaldehydeChEBI
Dodecyl aldehydeChEBI
Lauryl aldehydeChEBI
LaurylaldehydeChEBI
N-DodecanalChEBI
N-Dodecyl aldehydeChEBI
N-Dodecylic aldehydeChEBI
N-LauraldehydeChEBI
1-DodecanalHMDB
1-Dodecyl aldehydeHMDB
Aldehyde C-12, lauricHMDB
Aldehyde C12HMDB
C-12 Aldehyde, lauricHMDB
C-12 Lauric aldehydeHMDB
C12 AldehydeHMDB
DodecylaldehydeHMDB
Duodecylic aldehydeHMDB
FEMA 2615HMDB
LauraldehydeHMDB
Lauraldehyde (8ci)HMDB
LaurinaldehydeHMDB
Chemical FormulaC12H24O
Average Molecular Weight184.3184
Monoisotopic Molecular Weight184.18271539
IUPAC Namedodecanal
Traditional Namedodecanal
CAS Registry Number112-54-9
SMILES
CCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
InChI KeyHFJRKMMYBMWEAD-UHFFFAOYSA-N
Chemical Taxonomy
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point44.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0009 g/LALOGPS
logP5.46ALOGPS
logP4.32ChemAxon
logS-5.3ALOGPS
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 Count10ChemAxon
Refractivity57.75 m³·mol⁻¹ChemAxon
Polarizability24.86 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-7f7646c6c5dfd05b37e1JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-d6c6fff4af8756f0fdb0JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-7f7646c6c5dfd05b37e1JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-d6c6fff4af8756f0fdb0JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02j2-9400000000-23ddc60a7786595fbe27JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-3a1e54b428a0d9dc160dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-7900000000-21d3367239d672156d0aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-01de305a88bcdbc6d737JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-0aa5f462182f3303a8d4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-1786629ada02cfeb0ebbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-daa61ab687d5ad3dd831JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected and Quantified0-26638.686 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)BothNormal details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not Quantified Children (1-13 years old)Not SpecifiedAllergic asthma details
FecesDetected and Quantified0-11049.720 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease
details
Associated Disorders and Diseases
Disease References
Asthma
  1. Caldeira M, Perestrelo R, Barros AS, Bilelo MJ, Morete A, Camara JS, Rocha SM: Allergic asthma exhaled breath metabolome: a challenge for comprehensive two-dimensional gas chromatography. J Chromatogr A. 2012 Sep 7;1254:87-97. doi: 10.1016/j.chroma.2012.07.023. Epub 2012 Jul 16. [PubMed:22835687 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012137
KNApSAcK IDC00030644
Chemspider ID7902
KEGG Compound IDC02278
BioCyc IDCPD-7880
BiGG IDNot Available
Wikipedia LinkDodecanal
METLIN IDNot Available
PubChem Compound8194
PDB IDNot Available
ChEBI ID27836
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .