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Showing Compound Isopropyl hexadecanoate (FDB014159)

Record Information
Version1.0
Creation date2010-04-08 22:11:07 UTC
Update date2018-05-29 01:10:00 UTC
Primary IDFDB014159
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropyl hexadecanoate
DescriptionIsopropyl hexadecanoate, also known as 1-methylethyl hexadecanoate or palmitate isopropyl ester, 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 hexadecanoate.
CAS Number142-91-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-Methylethyl hexadecanoateChEBI
Isopropyl N-hexadecanoateChEBI
Palmitic acid isopropyl esterChEBI
1-Methylethyl hexadecanoic acidGenerator
Isopropyl N-hexadecanoic acidGenerator
Palmitate isopropyl esterGenerator
Isopropyl hexadecanoic acidGenerator
1-Methylethyl ester1-methylethyl hexandecanoateHMDB
2-Propyl hexadecanoateHMDB
Crodamol ippHMDB
DeltylHMDB
Deltyl primeHMDB
Emcol-ipHMDB
Emerest 2316HMDB
Estol 103HMDB
Hexadecanoic acid isopropyl esterHMDB
Hexadecanoic acid, 1-methylethyl esterHMDB
Hexadecanoic acid, isopropyl esterHMDB
Hexadecanoic acidisopropyl N-hexadecanoateHMDB
IsopalHMDB
IsopalmHMDB
Isopropyl ester OF hexadecanoic acidHMDB
Isopropyl palmitateHMDB
Isopropyl palmitate (NF)HMDB
Ja-fa ippHMDB
Ja-fa ippkesscoHMDB
kessco IppHMDB
kessco Isopropyl palmitateHMDB
Lexol ippHMDB
Liponate ippHMDB
Nikkol ippHMDB
Palmitic acid estersHMDB
Palmitic acid, isopropyl esterHMDB
Plymouth ippHMDB
PropalHMDB
Sinnoester pitHMDB
Starfol ippHMDB
Stepan D-70HMDB
Tegester isopalmHMDB
Tegosoft PHMDB
Unimate ippHMDB
Wickenol 111HMDB
2-propyl hexadecanoatebiospider
Hexadecanoic acidisopropyl n-hexadecanoatebiospider
Isopropyl hexadecanoateChEBI
Isopropyl hexadecanoic acidGenerator
Isopropyl ester of hexadecanoic acidbiospider
Isopropyl hexadecanoatedb_source
Isopropyl n-hexadecanoatebiospider
Kessco ippbiospider
Kessco isopropyl palmitatebiospider
Tegosoft pbiospider
Predicted Properties
PropertyValueSource
Water Solubility4.5e-05 g/LALOGPS
logP8.06ALOGPS
logP7.18ChemAxon
logS-6.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity91.02 m³·mol⁻¹ChemAxon
Polarizability40.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H38O2
IUPAC namepropan-2-yl hexadecanoate
InChI IdentifierInChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3
InChI KeyXUGNVMKQXJXZCD-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCC(=O)OC(C)C
Average Molecular Weight298.5038
Monoisotopic Molecular Weight298.28718046
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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 76.45%; H 12.83%; O 10.72%DFC
Melting PointMp 13-14°DFC
Boiling PointNot Available
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 Indexn25D 1.4364DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSIsopropyl hexadecanoate, non-derivatized, GC-MS Spectrumsplash10-0pb9-9210000000-41597dc201ecf902b37fSpectrum
GC-MSIsopropyl hexadecanoate, non-derivatized, GC-MS Spectrumsplash10-0pb9-9210000000-41597dc201ecf902b37fSpectrum
Predicted GC-MSIsopropyl hexadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9540000000-45b1399b205bdfd539b2Spectrum
Predicted GC-MSIsopropyl hexadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsopropyl hexadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1190000000-91ff958b81f49572a6442016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9470000000-5df145ffa98bd6a3fadc2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9410000000-9f3afaf7cf25a6e2d17d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3090000000-fb6f2d9a3f00f2bedfac2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9070000000-bd226d136723eb9ac1c92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9010000000-04024c5e6a15ed4cfe162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-2090000000-10acbaa611f66e16bee82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4v-9240000000-20d03bcbe0336b17535c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-6760a0a19b776defc8fc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-0090000000-ae6eba1e58eaa300d1832021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2090000000-68a418f5d2c9af3f98362021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9130000000-caa6a41c033c7b8e408e2021-09-24View Spectrum
NMRNot Available
ChemSpider ID8567
ChEMBL IDCHEMBL139055
KEGG Compound IDNot Available
Pubchem Compound ID8907
Pubchem Substance IDNot Available
ChEBI ID31731
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35474
CRC / DFC (Dictionary of Food Compounds) IDGXZ18-W:JOH79-Z
EAFUS ID1930
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID142-91-6
GoodScent IDrw1019311
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
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
bland
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference