You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Database of hazardous chemicals.
Record Information
Creation Date2014-10-14 21:20:35 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003944
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.
Contaminant Sources
  • HMDB Contaminants - Feces
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Animal Toxin
  • Metabolite
  • Natural Compound
Chemical Structure
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 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
InChI IdentifierInChI=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
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
  • 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
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
AppearanceNot Available
Experimental Properties
Melting Point-70 C
Boiling Point280 C
SolubilityNot Available
Predicted Properties
Water Solubility0.022 g/LALOGPS
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
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-006x-9320000000-45edf1349978e3e851e3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 12V, positivesplash10-0a4i-0009000000-dd955c12c283c9d496a3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-0a4i-0209000000-cc825cb93e30e80ed689View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 15V, positivesplash10-0bt9-3609000000-f3741c9036886ba96f4dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 17V, positivesplash10-02t9-9703000000-c2e7e53100a859988508View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 21V, positivesplash10-014i-9100000000-aa588e35931c2777bfa8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 26V, positivesplash10-014i-9000000000-c506707519903fd11c05View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 20V, positivesplash10-00di-0190000000-2c58c8574692967bff49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-3970000000-50044bbe0f1809f8f660View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-7910000000-0b27b73ceaa44735ba18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9200000000-0dd681ac8eaafe9efc13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2290000000-656e107d310f0608ffb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9540000000-2c499101a60e88230bb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9400000000-7a2db006e7bb84b8411fView in MoNA
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
Not Available
DrugBank IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID23284
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available