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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 01:55:19 UTC
Update Date2021-10-13 08:26:37 UTC
HMDB IDHMDB0040392
Secondary Accession Numbers
  • HMDB40392
Metabolite Identification
Common NameIsopropyl tetradecanoate
DescriptionIsopropyl tetradecanoate, also known as estergel, 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 tetradecanoate.
Structure
Data?1563863546
Synonyms
ValueSource
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
IsopropylmyristateMeSH, HMDB
Chemical FormulaC17H34O2
Average Molecular Weight270.4507
Monoisotopic Molecular Weight270.255880332
IUPAC Namepropan-2-yl tetradecanoate
Traditional Nameisopropyl myristate
CAS Registry Number110-27-0
SMILES
CCCCCCCCCCCCCC(=O)OC(C)C
InChI Identifier
InChI=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
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 Point3 °CNot Available
Boiling Point192.00 to 193.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility0.014 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP7.253 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00011 g/LALOGPS
logP10(7.02) g/LALOGPS
logP10(6.29) g/LChemAxon
logS10(-6.4) g/LALOGPS
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
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]+171.18631661259
DarkChem[M-H]-170.6931661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isopropyl tetradecanoate EI-B (Non-derivatized)splash10-0pb9-9320000000-555fda071da050d8d7122017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl tetradecanoate EI-B (Non-derivatized)splash10-01ox-9210000000-fe05458ea214ddbf37c92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl tetradecanoate EI-B (Non-derivatized)splash10-0pb9-9320000000-555fda071da050d8d7122018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl tetradecanoate EI-B (Non-derivatized)splash10-01ox-9210000000-fe05458ea214ddbf37c92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl tetradecanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9530000000-48933f501ad2487c55b82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl tetradecanoate 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 tetradecanoate 10V, Positive-QTOFsplash10-0229-1190000000-a9152d2f251d109067792016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 20V, Positive-QTOFsplash10-03di-9660000000-152b46b1917864fdb71a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 40V, Positive-QTOFsplash10-01ox-9300000000-b839ef748f2a434942262016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 10V, Negative-QTOFsplash10-066r-3090000000-8aee1bb2d6bc2883b1712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 20V, Negative-QTOFsplash10-0a4i-9150000000-dfa2e0071d857459d7552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 40V, Negative-QTOFsplash10-0a4i-9010000000-b4aa7e240c1dba47a1c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 10V, Negative-QTOFsplash10-0aor-0090000000-342d264519bdd949903e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 20V, Negative-QTOFsplash10-0a4i-3090000000-bee2be8e2726a8b54c2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 40V, Negative-QTOFsplash10-0a4i-9220000000-9dd1cbb427570fb047cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 10V, Positive-QTOFsplash10-00di-4190000000-86cc1129eca0382aa07d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 20V, Positive-QTOFsplash10-074l-9310000000-e20d49837663dfd23e392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 40V, Positive-QTOFsplash10-052f-9000000000-0732535f7d632af3aeb12021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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 IDFDB020124
KNApSAcK IDC00055954
Chemspider ID7751
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8042
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019332
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.