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Tetradecanal (FDB012621)

Record Information
Version1.0
Creation date2010-04-08 22:10:16 UTC
Update date2019-11-26 03:07:13 UTC
Primary IDFDB012621
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTetradecanal
DescriptionTetradecanal, also known as CH3(CH2)12cho or myristic aldehyde, 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, tetradecanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Tetradecanal.
CAS Number124-25-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00018 g/LALOGPS
logP6.25ALOGPS
logP5.21ChemAxon
logS-6.1ALOGPS
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 Count12ChemAxon
Refractivity66.96 m³·mol⁻¹ChemAxon
Polarizability29.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H28O
IUPAC nametetradecanal
InChI IdentifierInChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3
InChI KeyUHUFTBALEZWWIH-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCC=O
Average Molecular Weight212.3715
Monoisotopic Molecular Weight212.214015518
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 stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.18%; H 13.29%; O 7.53%DFC
Melting PointMp 30° (23°)DFC
Boiling PointBp10 155°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-MSTetradecanal, non-derivatized, GC-MS Spectrumsplash10-01c4-9300000000-179d554bb2fae7fd5ffdSpectrum
GC-MSTetradecanal, non-derivatized, GC-MS Spectrumsplash10-0536-9000000000-e2a96717d418d3033297Spectrum
GC-MSTetradecanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-f8f83eee05782910ff11Spectrum
GC-MSTetradecanal, non-derivatized, GC-MS Spectrumsplash10-01c4-9300000000-179d554bb2fae7fd5ffdSpectrum
GC-MSTetradecanal, non-derivatized, GC-MS Spectrumsplash10-0536-9000000000-e2a96717d418d3033297Spectrum
GC-MSTetradecanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-f8f83eee05782910ff11Spectrum
Predicted GC-MSTetradecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004s-9800000000-0985342cbc2a72231830Spectrum
Predicted GC-MSTetradecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1490000000-a9a7debf06879d9331a82016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-9830000000-5ee994d9dbc6f6e5ad0e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-173d04c32be4e2d7fa732016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-ddd813a50b29465ef9db2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2290000000-fdc3e4f47d732d4f80812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-4af66d98265b834dfc752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-15232dd86e1e61afbfd22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-aa9517e156220d890e6c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9310000000-e85ee9658112b2e20c982021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ce9-9110000000-33f3ec704321514c3b2f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9000000000-8da813c1ae86c6eb16c32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-9e7364a9a97ebf02d6892021-09-22View Spectrum
NMRNot Available
ChemSpider ID29031
ChEMBL IDCHEMBL2228569
KEGG Compound IDNot Available
Pubchem Compound ID31291
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34283
CRC / DFC (Dictionary of Food Compounds) IDHJL16-T:HJL16-T
EAFUS ID2625
Dr. Duke IDTETRADECANAL|TETRADECAN-1-AL
BIGG IDNot Available
KNApSAcK IDC00032308
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID124-25-4
GoodScent IDrw1000161
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
flower
  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
wax
  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
fatty
  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.
amber
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
incense
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus peel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musk
  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).