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
DescriptionFlavour ingredient
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
IsopropylmyristateHMDB
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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pb9-9320000000-555fda071da050d8d712View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ox-9210000000-fe05458ea214ddbf37c9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pb9-9320000000-555fda071da050d8d712View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ox-9210000000-fe05458ea214ddbf37c9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9530000000-48933f501ad2487c55b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-3090000000-8aee1bb2d6bc2883b171View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9150000000-dfa2e0071d857459d755View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9010000000-b4aa7e240c1dba47a1c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0229-1190000000-a9152d2f251d10906779View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9660000000-152b46b1917864fdb71aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9300000000-b839ef748f2a43494226View in MoNA
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
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