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Record Information
Version2.0
Creation Date2014-10-14 21:20:35 UTC
Update Date2014-12-24 20:27:01 UTC
Accession NumberT3D4990
Identification
Common Name2,2,4-Trimethyl-1,3-pentadienol diisobutyrate
ClassSmall Molecule
Description2,2,4-Trimethyl-1,3-pentadienol diisobutyrate belongs to the family of Isooctanes. These are organic compounds containing an acyclic 2,2,4-trimethylpentane moiety.
Compound Type
  • Animal Toxin
  • Metabolite
  • Natural Compound
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H30O4
Average Molecular Mass286.407 g/mol
Monoisotopic Mass286.214 g/mol
CAS Registry Number6846-50-0
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
SMILESCC(C)C(OC(=O)C(C)C)C(C)(C)COC(=O)C(C)C
InChI IdentifierInChI=1/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 KeyInChIKey=OMVSWZDEEGIJJI-UHFFFAOYNA-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
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point-70 C
Boiling Point280 C
SolubilityNot Available
LogPNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9320000000-45edf1349978e3e851e32017-09-20View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 12V, positivesplash10-0a4i-0009000000-dd955c12c283c9d496a32020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-0a4i-0209000000-cc825cb93e30e80ed6892020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 15V, positivesplash10-0bt9-3609000000-f3741c9036886ba96f4d2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 17V, positivesplash10-02t9-9703000000-c2e7e53100a8599885082020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 21V, positivesplash10-014i-9100000000-aa588e35931c2777bfa82020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 26V, positivesplash10-014i-9000000000-c506707519903fd11c052020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 20V, positivesplash10-00di-0190000000-2c58c8574692967bff492020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-3970000000-50044bbe0f1809f8f6602016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-7910000000-0b27b73ceaa44735ba182016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9200000000-0dd681ac8eaafe9efc132016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2290000000-656e107d310f0608ffb92016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9540000000-2c499101a60e88230bb42016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9400000000-7a2db006e7bb84b8411f2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p2-1940000000-7e183af9d9a542495b222021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kmi-8900000000-77b6cb754bd14e31bff42021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9300000000-ec26ff2045858945f0e22021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0490000000-f417cafcb8b97a0b794f2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014v-2930000000-1bb85cabecbb0f9f11d12021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9300000000-10c1c2804ecaa17eb13c2021-09-23View Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB59777
PubChem Compound ID23284
ChEMBL IDNot Available
ChemSpider ID21775
KEGG IDNot Available
UniProt IDNot Available
OMIM ID
ChEBI IDNot Available
BioCyc IDNot Available
CTD IDNot Available
Stitch IDNot Available
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available