Record Information
Version1.0
Creation date2010-04-08 22:14:49 UTC
Update date2015-07-21 06:42:37 UTC
Primary IDFDB020124
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropyl tetradecanoate
DescriptionIsopropyl tetradecanoate, also known as estergel, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Isopropyl tetradecanoate.
CAS Number110-27-0
Structure
Thumb
Synonyms
SynonymSource
EstergelKegg
Isopropyl tetradecanoic acidGenerator
1-Methylethyl tetradecanoateHMDB
BisomelHMDB
Crodamol 1PMHMDB
Deltyl extraHMDB
FEMA 3556HMDB
iso-Propyl N-tetradecanoateHMDB
IsomystHMDB
Isopropyl myristateHMDB
Methylethyl tetradecanoateHMDB
Myristic acid isopropyl esterHMDB
Tetradecanoic acid methyethyl esterHMDB
IsopropylmyristateMeSH, HMDB
Estergel (TN)biospider
Iso-propyl n-tetradecanoatebiospider
Isopropyl myristate [usan]biospider
Isopropyl tetradecanoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.00011 g/LALOGPS
logP7.02ALOGPS
logP6.29ChemAxon
logS-6.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity81.82 m³·mol⁻¹ChemAxon
Polarizability36.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H34O2
IUPAC namepropan-2-yl tetradecanoate
InChI IdentifierInChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3
InChI KeyAXISYYRBXTVTFY-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCC(=O)OC(C)C
Average Molecular Weight270.4507
Monoisotopic Molecular Weight270.255880332
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 stateLiquid
Physical DescriptionNot Available
Mass CompositionC 75.50%; H 12.67%; O 11.83%DFC
Melting Point3 oC
Boiling PointBp20 188-191°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-MSIsopropyl tetradecanoate, non-derivatized, GC-MS Spectrumsplash10-0pb9-9320000000-555fda071da050d8d712Spectrum
GC-MSIsopropyl tetradecanoate, non-derivatized, GC-MS Spectrumsplash10-01ox-9210000000-fe05458ea214ddbf37c9Spectrum
GC-MSIsopropyl tetradecanoate, non-derivatized, GC-MS Spectrumsplash10-0pb9-9320000000-555fda071da050d8d712Spectrum
GC-MSIsopropyl tetradecanoate, non-derivatized, GC-MS Spectrumsplash10-01ox-9210000000-fe05458ea214ddbf37c9Spectrum
Predicted GC-MSIsopropyl tetradecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ox-9530000000-48933f501ad2487c55b8Spectrum
Predicted GC-MSIsopropyl tetradecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0229-1190000000-a9152d2f251d10906779Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9660000000-152b46b1917864fdb71aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9300000000-b839ef748f2a43494226Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-3090000000-8aee1bb2d6bc2883b171Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9150000000-dfa2e0071d857459d755Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9010000000-b4aa7e240c1dba47a1c7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-0090000000-342d264519bdd949903eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3090000000-bee2be8e2726a8b54c2fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9220000000-9dd1cbb427570fb047cbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4190000000-86cc1129eca0382aa07dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-074l-9310000000-e20d49837663dfd23e39Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-0732535f7d632af3aeb1Spectrum
NMRNot Available
ChemSpider ID7751
ChEMBL IDCHEMBL207602
KEGG Compound IDNot Available
Pubchem Compound ID8042
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40392
CRC / DFC (Dictionary of Food Compounds) IDCPB50-O:MKS29-S
EAFUS ID1929
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1019331
SuperScent ID8042
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
cinnamon
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
faint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  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