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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:03:42 UTC
Update Date2019-07-23 07:12:53 UTC
HMDB IDHMDB0059777
Secondary Accession Numbers
  • HMDB59777
Metabolite Identification
Common Name2,2,4-Trimethyl-1,3-pentadienol diisobutyrate
Description2,2,4-Trimethyl-1,3-pentadienol diisobutyrate, also known as kodaflex txib, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate is a potentially toxic compound. These are organic compounds containing an acyclic 2,2,4-trimethylpentane moiety.
Structure
Data?1563865973
Synonyms
ValueSource
2,2,4-Trimethyl-1,3-pentadienol diisobutyric acidGenerator
Kodaflex txibHMDB
2,2,4-Trimethyl-1,3-pentanediol diisobutyrateHMDB
2,2,4-Trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoic acidGenerator
Chemical FormulaC16H30O4
Average Molecular Weight286.407
Monoisotopic Molecular Weight286.214409448
IUPAC Name2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate
Traditional Name2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate
CAS Registry NumberNot Available
SMILES
CC(C)C(OC(=O)C(C)C)C(C)(C)COC(=O)C(C)C
InChI Identifier
InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
InChI KeyOMVSWZDEEGIJJI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP3.92ALOGPS
logP4.5ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity78.3 m³·mol⁻¹ChemAxon
Polarizability32.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9320000000-45edf1349978e3e851e3Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 12V, positivesplash10-0a4i-0009000000-dd955c12c283c9d496a3Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-0a4i-0209000000-cc825cb93e30e80ed689Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 15V, positivesplash10-0bt9-3609000000-f3741c9036886ba96f4dSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 17V, positivesplash10-02t9-9703000000-c2e7e53100a859988508Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 21V, positivesplash10-014i-9100000000-aa588e35931c2777bfa8Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 26V, positivesplash10-014i-9000000000-c506707519903fd11c05Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 20V, positivesplash10-00di-0190000000-2c58c8574692967bff49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-3970000000-50044bbe0f1809f8f660Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-7910000000-0b27b73ceaa44735ba18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9200000000-0dd681ac8eaafe9efc13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2290000000-656e107d310f0608ffb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9540000000-2c499101a60e88230bb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9400000000-7a2db006e7bb84b8411fSpectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleBreast cancer details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23284
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available