Basic information
- CAS
63450-27-1- Standard SMILES
CCCCCCCCCc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(CCCCCCCCC)cc3)c2)cc1- InChIKey
DVPFDZGCFKKBDD-UHFFFAOYSA-N- Molecular formula
- C38H50O4
- Average molar mass
- 570.8 g/mol
- Monoisotopic mass
- 570.37091007
Names & identifiers
- Preferred name
- 1,3-Benzenedicarboxylic acid, 1,3-bis(nonylphenyl) ester
- IUPAC
- bis(4-nonylphenyl) benzene-1,3-dicarboxylate
Names & synonyms
63450-27-11,3-Benzenedicarboxylic acid, bis(nonylphenyl) ester1,3-Benzenedicarboxylic acid, 1,3-bis(nonylphenyl) esterRefChem:72431bis(4-nonylphenyl) benzene-1,3-dicarboxylateSCHEMBL8362151DTXSID30979674DVPFDZGCFKKBDD-UHFFFAOYSA-N
Database identifiers
- CAS
63450-27-1- PubChem CID
- 113201
- DTXSID
DTXSID30979674
Properties
Computed structural properties
- XLogP
- 13.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 22
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 646
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Benzenedicarboxylic acid, 1,3-bis(nonylphenyl) ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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