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Human Metabolome Database Version 3.5

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Showing metabocard for diisobutyl phthalate (HMDB13835)

Record Information
Version 3.5
Creation Date 2012-05-18 09:59:08 -0600
Update Date 2013-02-08 17:30:54 -0700
HMDB ID HMDB13835
Secondary Accession Numbers None
Metabolite Identification
Common Name diisobutyl phthalate
Description DIBP is an odorless plasticizer and has excellent heat and light stability. It is the lowest cost plasticizer for cellulose nitrate. DIBP has lower density and freezing point than DBP (dibutyl phthalate, CAS No.: 84-74-2). It has similar properties as dibutyl phthalate and can be used as a substitute for it.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 1,2-Benzenedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
  2. 1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester
  3. 1,2-Benzenedicarboxylic acid, di(2-methylpropyl) ester
  4. Bis(2-methylpropyl) phthalate
  5. Di-2-methylpropyl phthalate
  6. DIBP
  7. Diisobutyl phthalate (ACD/Name 4.0)
  8. Diisobutylester kyseliny ftalove
  9. Hexaplas M/1B
  10. Isobutyl phthalate
  11. Isobutyl phthalate (VAN)
  12. Isobutyl-O-phthalate
  13. Kodaflex DIBP
  14. Palatinol IC
  15. Phthalic acid, diisobutyl ester
Chemical Formula C16H22O4
Average Molecular Weight 278.3435
Monoisotopic Molecular Weight 278.151809192
IUPAC Name 1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate
Traditional IUPAC Name diisobutyl phthalate
CAS Registry Number 84-69-5
SMILES CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C
InChI Identifier InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
InChI Key MGWAVDBGNNKXQV-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Homomonocyclic Compounds
Class Benzoic Acid and Derivatives
Sub Class Phthalic Acid and Derivatives
Other Descriptors
  • Organic Compounds
Substituents
  • Benzoyl
  • Carboxylic Acid Ester
  • Dicarboxylic Acid Derivative
Direct Parent o-Phthalic Acid and Derivatives
Ontology
Status Detected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point < 25 °C Not Available
Boiling Point Not Available Not Available
Water Solubility 0.0062 mg/mL at 24 °C Not Available
LogP 4.11 Not Available
Predicted Properties
Property Value Source
LogP 3.98 ALOGPS
LogP 4.47 ChemAxon
LogS -4.16 ALOGPS
pKa (strongest basic) -6.7 ChemAxon
Hydrogen Acceptor Count 2 ChemAxon
Hydrogen Donor Count 0 ChemAxon
Polar Surface Area 52.6 A2 ChemAxon
Rotatable Bond Count 8 ChemAxon
Refractivity 77.6 ChemAxon
Polarizability 31.5 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations
  • Urine
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Biofluid Status Value Age Sex Condition Comments
Urine Detected and not Quantified
Article_icon
Not Applicable Adult (>18 years old) Both Normal Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID Not Available
KNApSAcK ID Not Available
Chemspider ID 6524 Link_out
KEGG Compound ID C15205 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link diisobutyl_phthalate Link_out
NuGOwiki Link HMDB13835 Link_out
Metagene Link HMDB13835 Link_out
METLIN ID Not Available
PubChem Compound 6782 Link_out
PDB ID Not Available
ChEBI ID 894546 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available