Basic information
- CAS
71550-38-4- Standard SMILES
CCC[C@@H](O)[C@@H](CC)[C@@H](O)OC(=O)c1ccc2c(c1)C(=O)OC2=O- InChIKey
VIQQIGYPXFBCKB-YVLXSGLVSA-N- Molecular formula
- C17H20O7
- Average molar mass
- 336.3 g/mol
- Monoisotopic mass
- 336.12090297
Names & identifiers
- Preferred name
- 5-Isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo-, monoester with 2-ethyl-1,3-hexanediol
- IUPAC
- [(1S,2R,3R)-2-ethyl-1,3-dihydroxyhexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
Names & synonyms
71550-38-4Trimellitic anhydride, monoester with 2-ethyl-1,3-hexanediol5-Isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo-, monoester with 2-ethyl-1,3-hexanediolRefChem:102976
Database identifiers
- CAS
71550-38-4- PubChem CID
- 3085504
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 489
Chemistry & industry
Uses & manufacturing
General Manufacturing Information5-Isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo-, monoester with 2-ethyl-1,3-hexanediol: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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