Record Information
Version1.0
Creation date2010-04-08 22:10:00 UTC
Update date2018-05-28 23:34:13 UTC
Primary IDFDB012137
Secondary Accession Numbers
  • FDB005191
Chemical Information
FooDB NameLauric aldehyde
DescriptionOccurs in peel oil from Citrus subspecies and kumquatand is also present in ginger, coriander, chervil and scallop. Flavouring agent. Lauric aldehyde is found in many foods, some of which are mollusks, rocket salad (sspecies), sweet orange, and fruits.
CAS Number112-54-9
Structure
Thumb
Synonyms
SynonymSource
DodecanaldehydeChEBI
Dodecyl aldehydeChEBI
Lauryl aldehydeChEBI
LaurylaldehydeChEBI
N-DodecanalChEBI
N-Dodecyl aldehydeChEBI
N-Dodecylic aldehydeChEBI
N-LauraldehydeChEBI
DodecanalKegg
LauraldehydeKegg
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
Lauraldehyde (8ci)HMDB
LaurinaldehydeHMDB
Lauric aldehydeChEBI
C-12 lauric aldehydebiospider
C12 aldehydebiospider
Lauraldehyde (8CI)biospider
N-dodecanalbiospider
N-dodecyl aldehydebiospider
N-dodecylic aldehydebiospider
N-lauraldehydebiospider
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
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
OntologyShould have ontology for this compound
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-7f7646c6c5dfd05b37e1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-d6c6fff4af8756f0fdb0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-7f7646c6c5dfd05b37e1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-d6c6fff4af8756f0fdb0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02j2-9400000000-23ddc60a7786595fbe27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-3a1e54b428a0d9dc160dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-7900000000-21d3367239d672156d0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-01de305a88bcdbc6d737View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-0aa5f462182f3303a8d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-1786629ada02cfeb0ebbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-daa61ab687d5ad3dd831View in MoNA
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
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).