Showing Compound Card for 2,2,4-Trimethylpenta-1,3-diol di-isobutyrate (CDB005717)

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Record Information
Version1.0
Created at2020-04-27 16:48:39 UTC
Updated at2021-01-04 18:49:11 UTC
CannabisDB IDCDB005717
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,2,4-Trimethylpenta-1,3-diol di-isobutyrate
Description2,2,4-Trimethyl-1,3-pentadienol diisobutyrate, also known as 1-isopropyl-2,2-dimethyltrimethylene diisobutyrate, TXIB or Texanol diisobutyrate, 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 also classified as a diester or a carboxylic acid ester. 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate is a flammable, flame-retardant, colorless liquid with a slight odor that is practically insoluble in water. It can be used as a plasticizer (for example in the manufacture of highly plasticized polyvinyl chloride) and is sometimes called Eastman plasticizer. It is widely used in food packaging and can also be used as a component in the coating of pressure-sensitive copy papers. 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate is a component of the volatile compounds (VOC) found inside new vehicles. 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate is a constituent of marijuana (cannabis) smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
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 Weight286.41
Monoisotopic Molecular Weight286.2144
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
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,2,4-Trimethylpenta-1,3-diol di-isobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9320000000-45edf1349978e3e851e3Spectrum
Predicted GC-MS2,2,4-Trimethylpenta-1,3-diol di-isobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 12V, positivesplash10-0a4i-0009000000-dd955c12c283c9d496a32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-0a4i-0209000000-cc825cb93e30e80ed6892020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 15V, positivesplash10-0bt9-3609000000-f3741c9036886ba96f4d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 17V, positivesplash10-02t9-9703000000-c2e7e53100a8599885082020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 21V, positivesplash10-014i-9100000000-aa588e35931c2777bfa82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 26V, positivesplash10-014i-9000000000-c506707519903fd11c052020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 20V, positivesplash10-00di-0190000000-2c58c8574692967bff492020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-3970000000-50044bbe0f1809f8f6602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-7910000000-0b27b73ceaa44735ba182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9200000000-0dd681ac8eaafe9efc132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2290000000-656e107d310f0608ffb92016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9540000000-2c499101a60e88230bb42016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9400000000-7a2db006e7bb84b8411f2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p2-1940000000-7e183af9d9a542495b222021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kmi-8900000000-77b6cb754bd14e31bff42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9300000000-ec26ff2045858945f0e22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0490000000-f417cafcb8b97a0b794f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014v-2930000000-1bb85cabecbb0f9f11d12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9300000000-10c1c2804ecaa17eb13c2021-09-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0059777
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
References
General ReferencesNot Available