2,5-Dimethylheptyl 6-methyloctyl phthalate
Basic information
- CAS
85851-77-0- Standard SMILES
CCC(C)CCCCCOC(=O)c1ccccc1C(=O)OCC(C)CCC(C)CC- InChIKey
PHPAWJHCSXLDCE-UHFFFAOYSA-N- Molecular formula
- C26H42O4
- Average molar mass
- 418.6 g/mol
- Monoisotopic mass
- 418.30830982
Names & identifiers
- Preferred name
- 2,5-Dimethylheptyl 6-methyloctyl phthalate
- IUPAC
- 2-O-(2,5-dimethylheptyl) 1-O-(6-methyloctyl) benzene-1,2-dicarboxylate
- English name
- 2,5-dimethylheptyl 6-methyloctyl phthalate
- Molecular formula
- C26H42O4
- Molecular weight
- 418.61
Names & synonyms
85851-77-02,5-Dimethylheptyl 6-methyloctyl phthalateEINECS 288-636-7PHPAWJHCSXLDCE-UHFFFAOYSA-NDTXSID701006420NS000656342,5-Dimethylheptyl 6-methyloctyl benzene-1,2-dicarboxylate2,5-Dimethylheptyl-6-methyloctylphthalat1,2-Benzenedicarboxylic acid 1-(2,5-dimethylheptyl)2-(6-methyloctyl) ester
Database identifiers
- CAS
85851-77-0- PubChem CID
- 3020985
- DTXSID
DTXSID701006420- EC Number
- 288-636-7
- Nikkaji
- J310.887B
Properties
Computed structural properties
- XLogP
- 8.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 17
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 476
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
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Compound notes
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