Record Information
Version1.0
Creation Date2016-05-19 02:11:23 UTC
Update Date2016-10-28 10:02:44 UTC
Accession NumberCHEM006220
Identification
Common NameISOPROPYL PALMITATE
ClassSmall Molecule
DescriptionA fatty acid ester obtained by the formal condensation of carboxy group of palmitic acid with propan-2-ol. Metabolite observed in cancer metabolism.
Contaminant Sources
  • Cosmetic Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
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
Chemical FormulaC19H38O2
Average Molecular Mass298.504 g/mol
Monoisotopic Mass298.287 g/mol
CAS Registry Number142-91-6
IUPAC Namepropan-2-yl hexadecanoate
Traditional Nameisopropyl palmitate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)C
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pb9-9210000000-41597dc201ecf902b37fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pb9-9210000000-41597dc201ecf902b37fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9540000000-45b1399b205bdfd539b2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1190000000-91ff958b81f49572a644Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9470000000-5df145ffa98bd6a3fadcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9410000000-9f3afaf7cf25a6e2d17dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3090000000-fb6f2d9a3f00f2bedfacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9070000000-bd226d136723eb9ac1c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9010000000-04024c5e6a15ed4cfe16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-2090000000-10acbaa611f66e16bee8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4v-9240000000-20d03bcbe0336b17535cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-6760a0a19b776defc8fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-0090000000-ae6eba1e58eaa300d183Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2090000000-68a418f5d2c9af3f9836Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9130000000-caa6a41c033c7b8e408eSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0035474
FooDB IDFDB014159
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkIsopropyl_palmitate
Chemspider ID8567
ChEBI ID84262
PubChem Compound ID8907
Kegg Compound IDNot Available
YMDB IDYMDB16036
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25272650
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25518943
3. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
4. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
5. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
6. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
7. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
8. The lipid handbook with CD-ROM