You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:28:10 UTC
Update Date2018-05-19 23:56:54 UTC
HMDB IDHMDB0035474
Secondary Accession Numbers
  • HMDB35474
Metabolite Identification
Common NameIsopropyl hexadecanoate
Description, also known as isopal or deltyl, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Thus, is considered to be a fatty ester lipid molecule. exists as a liquid and is considered to be practically insoluble (in water) and relatively neutral. has been detected in multiple biofluids, such as saliva and urine. Within the cell, is primarily located in the membrane (predicted from logP) and cytoplasm. exists in all eukaryotes, ranging from yeast to humans. can be biosynthesized from hexadecanoic acid. has a bland, fat, and oily taste.
Structure
Thumb
Synonyms
ValueSource
1-Methylethyl hexadecanoateChEBI
Isopropyl N-hexadecanoateChEBI
Palmitic acid isopropyl esterChEBI
1-Methylethyl hexadecanoic acidGenerator
Isopropyl hexadecanoic acidGenerator
Isopropyl N-hexadecanoic acidGenerator
Palmitate isopropyl esterGenerator
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 Weight298.5038
Monoisotopic Molecular Weight298.28718046
IUPAC Namepropan-2-yl hexadecanoate
Traditional Nameisopropyl palmitate
CAS Registry Number142-91-6
SMILES
CCCCCCCCCCCCCCCC(=O)OC(C)C
InChI Identifier
InChI=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
DescriptionThis compound 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:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point13 - 14 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pb9-9210000000-41597dc201ecf902b37fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pb9-9210000000-41597dc201ecf902b37fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9540000000-45b1399b205bdfd539b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1190000000-91ff958b81f49572a644View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9470000000-5df145ffa98bd6a3fadcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9410000000-9f3afaf7cf25a6e2d17dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3090000000-fb6f2d9a3f00f2bedfacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9070000000-bd226d136723eb9ac1c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9010000000-04024c5e6a15ed4cfe16View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not Quantified Adult (>18 years old)BothNormal details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014159
KNApSAcK IDNot Available
Chemspider ID8567
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsopropyl_palmitate
METLIN IDNot Available
PubChem Compound8907
PDB IDNot Available
ChEBI ID84262
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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. [PubMed:16902246 ]
  3. 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. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.