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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:28:10 UTC
Update Date2021-10-13 06:48:53 UTC
HMDB IDHMDB0035474
Secondary Accession Numbers
  • HMDB35474
Metabolite Identification
Common 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.
Structure
Data?1563862725
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 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
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

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point13 - 14 °CNot Available
Boiling Point342.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.0014 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP8.272 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.5e-05 g/LALOGPS
logP10(8.06) g/LALOGPS
logP10(7.18) g/LChemAxon
logS10(-6.8) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+178.69831661259
DarkChem[M-H]-180.14431661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isopropyl hexadecanoate EI-B (Non-derivatized)splash10-0pb9-9210000000-41597dc201ecf902b37f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl hexadecanoate EI-B (Non-derivatized)splash10-0pb9-9210000000-41597dc201ecf902b37f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl hexadecanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9540000000-45b1399b205bdfd539b22016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl hexadecanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl hexadecanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 10V, Positive-QTOFsplash10-0002-1190000000-91ff958b81f49572a6442016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 20V, Positive-QTOFsplash10-03di-9470000000-5df145ffa98bd6a3fadc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 40V, Positive-QTOFsplash10-01ox-9410000000-9f3afaf7cf25a6e2d17d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 10V, Negative-QTOFsplash10-0002-3090000000-fb6f2d9a3f00f2bedfac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 20V, Negative-QTOFsplash10-0a4i-9070000000-bd226d136723eb9ac1c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 40V, Negative-QTOFsplash10-0a4i-9010000000-04024c5e6a15ed4cfe162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 10V, Positive-QTOFsplash10-052b-2090000000-10acbaa611f66e16bee82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 20V, Positive-QTOFsplash10-0a4v-9240000000-20d03bcbe0336b17535c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-6760a0a19b776defc8fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 10V, Negative-QTOFsplash10-000j-0090000000-ae6eba1e58eaa300d1832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 20V, Negative-QTOFsplash10-000i-2090000000-68a418f5d2c9af3f98362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexadecanoate 40V, Negative-QTOFsplash10-0a4i-9130000000-caa6a41c033c7b8e408e2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019311
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.