Diisobutyl phthalate
PubChem CID: 6782
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| Compound Synonyms | DIISOBUTYL PHTHALATE, 84-69-5, DIBP, Palatinol IC, Isobutyl phthalate, Phthalic Acid Diisobutyl Ester, Hexaplas M/1B, Kodaflex DIBP, Di-iso-butyl phthalate, Phthalic acid, diisobutyl ester, Di(i-butyl)phthalate, Hatcol DIBP, 1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester, Diisobutylester kyseliny ftalove, isobutyl-o-phthalate, di-isobutyl phthalate, bis(2-methylpropyl) phthalate, NSC 15316, CCRIS 6193, DTXSID9022522, HSDB 5247, 1,2-Benzenedicarboxylic acid, 1,2-bis(2-methylpropyl) ester, di-2-methylpropyl phthalate, AI3-04278 (USDA), EINECS 201-553-2, BRN 2054802, IZ67FTN290, Diisobutylester kyseliny ftalove [Czech], CHEBI:79053, AI3-04278, NSC-15316, di-l-butyl phthalate (DIBP), DTXCID602522, EC 201-553-2, 4-09-00-03177 (Beilstein Handbook Reference), 1,2-Benzenedicarboxylic acid, di(2-methylpropyl) ester, 1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate, 1,2-benzenedicarboxylic acid di(2-methylpropyl) ester, 1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester, Phthalic acid, bis-isobutyl ester, CAS-84-69-5, Diisobutylester Kyseliny Ftalove (Czech), SMR000112470, Diisobutyl phthalate Solution in Hexane, 1000ug/mL, UNII-IZ67FTN290, Diisobutilftalato, Diplast B, Vestinol IB, Hexaplas MIB, Mollan L, Bisoflex DIBA, Bisoflex DIBP, bis(2-methylpropyl) benzene-1,2-dicarboxylate, Hatol DIBP, Di(ibutyl)phthalate, Ftatato di isobutile, MFCD00026480, Diisobutyl phthalic acid, Phthalsaurediisobutylester, Isobutyl phthalate (VAN), Phthalsaeure-diisobutylester, Diisobutyl phthalate, 99%, SCHEMBL42787, MLS000516002, MLS002152902, BIDD:ER0640, 1, bis(2-methylpropyl) ester, CHEMBL1370662, HMS2269D07, NSC15316, Tox21_202429, Tox21_300612, DI(2-METHYLPROPYL) PHTHALATE, AKOS015837516, Di(isobutyl)-1,2-benzenedicarboxylate, Diisobutyl phthalate (ACD/Name 4.0), MSK1119-1000H, WLN: 1Y1&1OVR BVO1Y1&1, PHTHALIC ACID, DI-ISOBUTYL ESTER, NCGC00091360-01, NCGC00091360-02, NCGC00091360-03, NCGC00091360-04, NCGC00254487-01, NCGC00259978-01, 1ST1119-1000H, NS00010605, P0298, DI(ISOBUTYL) 1,2-BENZENEDICARBOXYLATE, G77491, 1,2-Benzoldicarbonsaeure-bis(2-methylpropyl)ester, Q162259, 1,2Benzenedicarboxylic acid, bis(2methylpropyl) ester, 1,2-Benzenedicarboxylic acid, bis-(2-methylpropyl)ester, Phthalic acid, bis-isobutyl ester 10 microg/mL in Cyclohexane, 1,2-BENZENE DICARBOXYLIC ACID, DI-(2-METHYLPROPYL)ESTER, Diisobutyl phthalate, certified reference material, TraceCERT(R), 201-553-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCOC=O)cccccc6C=O)OCCC)C))))))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Di-(2-methylpropyl)-phthalate, also known as dibp or isobutyl phthalate, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Di-(2-methylpropyl)-phthalate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Di-(2-methylpropyl)-phthalate can be found in kohlrabi, which makes di-(2-methylpropyl)-phthalate a potential biomarker for the consumption of this food product. Di-(2-methylpropyl)-phthalate can be found primarily in urine. Di-(2-methylpropyl)-phthalate is a non-carcinogenic (not listed by IARC) potentially toxic compound. Phthalate esters are endocrine disruptors. Animal studies have shown that they disrupt reproductive development and can cause a number of malformations in affected young, such as reduced anogenital distance (AGD), cryptorchidism, hypospadias, and reduced fertility. The combination of effects associated with phthalates is called 'phthalate syndrome’ (A2883) (T3DB). |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, P00352, O75164, Q9UIF8, P83916, Q12809, P10275, Q16236, P43220, P63092, P10145, Q9NUW8, Q8WZA2, P05412, P19838 |
| Iupac Name | bis(2-methylpropyl) benzene-1,2-dicarboxylate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT210, NPT94 |
| Xlogp | 4.1 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MGWAVDBGNNKXQV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -4.465 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | 4.55 |
| Synonyms | 1,2-Benzenedicarboxylic acid bis(2-methylpropyl) ester, 1,2-Benzenedicarboxylic acid di(2-methylpropyl) ester, 1,2-Benzenedicarboxylic acid, 1,2-bis(2-methylpropyl) ester, Bis(2-methylpropyl) phthalate, Di(i-butyl)phthalate, Di-2-methylpropyl phthalate, Di-iso-butyl phthalate, DIBP, Isobutyl phthalate, Isobutyl-O-phthalate, Phthalic acid, diisobutyl ester, 1,2-Benzenedicarboxylate bis(2-methylpropyl) ester, 1,2-Benzenedicarboxylate di(2-methylpropyl) ester, 1,2-Benzenedicarboxylate, 1,2-bis(2-methylpropyl) ester, Bis(2-methylpropyl) phthalic acid, Di(i-butyl)phthalic acid, Di-2-methylpropyl phthalic acid, Di-iso-butyl phthalic acid, Isobutyl phthalic acid, Isobutyl-O-phthalic acid, Phthalate, diisobutyl ester, Diisobutyl phthalic acid, 1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester, 1,2-Benzenedicarboxylic acid, di(2-methylpropyl) ester, Diisobutyl phthalate (acd/name 4.0), Diisobutylester kyseliny ftalove, Hexaplas m/1b, Kodaflex dibp, Di-(2-methylpropyl)-phthalic acid, diisobutyl phthalate, isobutyl phthalate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Diisobutyl phthalate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8490576 |
| Inchi | 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 |
| Smiles | CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
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