Butyl isodecyl phthalate
PubChem CID: 39180
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| Compound Synonyms | BUTYL ISODECYL PHTHALATE, 42343-36-2, 89-18-9, Phthalic acid, butyl 8-methylnonyl ester, 1-O-butyl 2-O-(8-methylnonyl) benzene-1,2-dicarboxylate, Butyl isodecyl phthalate(Technical), Phthalic acid, butyl-isodecyl ester, 1,2-Benzenedicarboxylic acid, butyl 8-methylnonyl ester, EINECS 255-761-3, Butyl 8-methylnonyl phthalate, SCHEMBL216464, 1, butyl 8-methylnonyl ester, DTXSID70873283, NSC17080, NSC-17080, 1-Butyl 2-(8-methylnonyl) phthalate #, NS00031159, 8-methylnonyl butyl benzene-1,2-dicarboxylate, Q63408905, 1,2-Benzenedicarboxylicacid,1-butyl 2-(8-methylnonyl)ester, 1,2-Benzenedicarboxylic acid, butyl 8-methylnonyl ester (9CI), Phthalic acid, butyl 8-methylnonyl ester (8CI), Butyl 8-methylnonyl phthalate, NSC 17080 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCOC=O)cccccc6C=O)OCCCCCCCCC)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-butyl 2-O-(8-methylnonyl) benzene-1,2-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 7.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H34O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IOVNHINTOHPELQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | 1,2-benzenedicarboxylic acid,butyl 8-methylnonyl ester |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Butyl isodecyl phthalate |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H34O4/c1-4-5-16-25-21(23)19-14-10-11-15-20(19)22(24)26-17-12-8-6-7-9-13-18(2)3/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3 |
| Smiles | CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644128