Basic information
- CAS
18699-49-5- Standard SMILES
CC(C)CCOC(=O)c1ccc(C(=O)OCCC(C)C)cc1- InChIKey
LMKITFCCFHIOAU-UHFFFAOYSA-N- Molecular formula
- C18H26O4
- Average molar mass
- 306.4 g/mol
- Monoisotopic mass
- 306.18310931
Names & identifiers
- Preferred name
- 1,4-Benzenedicarboxylic acid, 1,4-bis(3-methylbutyl) ester
- IUPAC
- bis(3-methylbutyl) benzene-1,4-dicarboxylate
Names & synonyms
18699-49-51,4-Benzenedicarboxylic acid, 1,4-bis(3-methylbutyl) esterRefChem:220019Terephthalic acid, di(3-methylbutyl) esterSCHEMBL1953298LMKITFCCFHIOAU-UHFFFAOYSA-NDTXSID701193950bis(3-methylbutyl) benzene-1,4-dicarboxylate
Database identifiers
- CAS
18699-49-5- PubChem CID
- 21998504
- DTXSID
DTXSID701193950- Nikkaji
- J1.224.963B
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 307
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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