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1-Tetradecanol (FDB002891)

Record Information
Version1.0
Creation date2010-04-08 22:05:34 UTC
Update date2019-11-26 02:58:05 UTC
Primary IDFDB002891
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Tetradecanol
DescriptionTetradecanol, also known as myristic alcohol or kalcohl 40, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, tetradecanol is considered to be a fatty alcohol lipid molecule. Tetradecanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number112-72-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00044 g/LALOGPS
logP6.21ALOGPS
logP5.25ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.14 m³·mol⁻¹ChemAxon
Polarizability30.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H30O
IUPAC nametetradecan-1-ol
InChI IdentifierInChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3
InChI KeyHLZKNKRTKFSKGZ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCO
Average Molecular Weight214.3874
Monoisotopic Molecular Weight214.229665582
Classification
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 78.43%; H 14.10%; O 7.46%DFC
Melting PointMp 39-39.5°DFC
Boiling PointBp10 160°DFC
Experimental Water Solubility0.000191 mg/mL at 25 oCYALKOWSKY,SH & HE,Y (2003)
Experimental logP6.03BURKHARD,LP ET AL. (1985B)
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-MS1-Tetradecanol, 1 TMS, GC-MS Spectrumsplash10-00di-7590000000-977855648ce1bb3be347Spectrum
GC-MS1-Tetradecanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-32d5eef1c4d74b3ec3baSpectrum
GC-MS1-Tetradecanol, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-acacbf10a3263c94194fSpectrum
GC-MS1-Tetradecanol, non-derivatized, GC-MS Spectrumsplash10-0a5c-9100000000-2616129ec4a43b6c0102Spectrum
GC-MS1-Tetradecanol, non-derivatized, GC-MS Spectrumsplash10-00di-7590000000-977855648ce1bb3be347Spectrum
Predicted GC-MS1-Tetradecanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0563-9600000000-eec06d9397af9c3a7e99Spectrum
Predicted GC-MS1-Tetradecanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9620000000-4b25e0c0e809382e8217Spectrum
Predicted GC-MS1-Tetradecanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Tetradecanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-006x-4900000000-9984d821b36fbb9446e62020-07-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0960000000-3c72c9bef17048b10a312016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-4910000000-9c450227835d31d57a2a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-e8c01d4094b22e4ad7a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0390000000-24c96d483d78255edac32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1980000000-7c6d57144abbe039abdd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000w-8900000000-c66ca1bb8fdb18f90e992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9340000000-c451e7bae87af519149a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-2e144a890203dcbb17fb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-cbaa89cc20f0bcb181ab2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-66f23677a88c1ed924762021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-d479398c0f5329e2e2922021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fu-9640000000-3871dae38884d89b8f4d2021-09-23View Spectrum
NMRNot Available
ChemSpider ID7917
ChEMBL IDCHEMBL24022
KEGG Compound IDNot Available
Pubchem Compound ID8209
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11638
CRC / DFC (Dictionary of Food Compounds) IDCPB52-Q:CPB52-Q
EAFUS ID2627
Dr. Duke IDTETRADECAN-1-OL
BIGG IDNot Available
KNApSAcK IDC00032309
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID112-72-1
GoodScent IDrw1050721
SuperScent IDNot Available
Wikipedia ID1-Tetradecanol
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
Enzymes
NameGene NameUniProt ID
Fatty acyl-CoA reductase 2FAR2Q96K12
Acyl-CoA wax alcohol acyltransferase 2AWAT2Q6E213
Fatty acyl-CoA reductase 1FAR1Q8WVX9
Acyl-CoA wax alcohol acyltransferase 1AWAT1Q58HT5
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
coconut
  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.
fruity
  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.
orris
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
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).