Butyl methyl phthalate
PubChem CID: 36655
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| Compound Synonyms | BUTYL METHYL PHTHALATE, 34006-76-3, Methyl butyl phthalate, 2-O-butyl 1-O-methyl benzene-1,2-dicarboxylate, Phthalic acid, butyl methyl ester, 1,2-Benzenedicarboxylic acid, butyl methyl ester, AI3-03342, 1-Butyl 2-methyl phthalate #, SCHEMBL6057141, DTXSID7074325, XXFSYINDUHLBIL-UHFFFAOYSA-N, AKOS007848104, NS00096372, 1,2-BENZENEDICARBOXYLIC ACID BUTYL METHYLESTER, Q63396040, Z1095080128 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-O-butyl 1-O-methyl benzene-1,2-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXFSYINDUHLBIL-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.135 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.803 |
| Compound Name | Butyl methyl phthalate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1515318705882347 |
| Inchi | InChI=1S/C13H16O4/c1-3-4-9-17-13(15)11-8-6-5-7-10(11)12(14)16-2/h5-8H,3-4,9H2,1-2H3 |
| Smiles | CCCCOC(=O)C1=CC=CC=C1C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients