Methyl 2-ethylhexyl phthalate
PubChem CID: 596027
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| Compound Synonyms | Methyl 2-ethylhexyl phthalate, 56166-83-7, 2-Ethylhexyl methyl phthalate, 2-O-(2-ethylhexyl) 1-O-methyl benzene-1,2-dicarboxylate, 1,2-Benzenedicarboxylic acid, 2-ethylhexyl methyl ester, 1-(2-ethylhexyl) 2-methyl benzene-1,2-dicarboxylate, SCHEMBL6404103, DTXSID20880902, MQYNKBGLFNKJPL-UHFFFAOYSA-N, 1-(2-Ethylhexyl) 2-methyl phthalate, AKOS037645283, 1-(2-Ethylhexyl) 2-methyl phthalate #, AS-59661, NS00096063, D93134, 1,2-BENZENEDICARBOXYLIC ACID 2-ETHYLHEXYLMETHYL ESTER |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-O-(2-ethylhexyl) 1-O-methyl benzene-1,2-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQYNKBGLFNKJPL-UHFFFAOYSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.634 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.311 |
| Compound Name | Methyl 2-ethylhexyl phthalate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.925753571428572 |
| Inchi | InChI=1S/C17H24O4/c1-4-6-9-13(5-2)12-21-17(19)15-11-8-7-10-14(15)16(18)20-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3 |
| Smiles | CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Typha Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients