2-[(2-Hydroxy-2-methylpropoxy)carbonyl]benzoate
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Basic information
- CAS
64339-39-5- Standard SMILES
CC(C)(O)COC(=O)c1ccccc1C(=O)[O-]- InChIKey
LTLINVWNJJAVGH-UHFFFAOYSA-M- Molecular formula
- C12H13O5-
- Average molar mass
- 237.23 g/mol
- Monoisotopic mass
- 237.07629851
Names & identifiers
- Preferred name
- 2-[(2-Hydroxy-2-methylpropoxy)carbonyl]benzoate
- IUPAC
- 2-(2-hydroxy-2-methylpropoxy)carbonylbenzoate
- English name
- 1,2-Benzenedicarboxylic Acid Mono(2-hydroxy-2-Methylpropyl) Ester
- Molecular formula
- C12H14O5
- Molecular weight
- 238.24
Names & synonyms
64339-39-52-[(2-Hydroxy-2-methylpropoxy)carbonyl]benzoate2-(2-hydroxy-2-methylpropoxy)carbonylbenzoateDTXSID707948081,2-Benzenedicarboxylic acid, mono(2-hydroxy-2-methylpropyl) esterAKOS030239699DB-230851NS00077097Mono(2-hydroxyisobutyl)phthalate1,2-Benzenedicarboxylic Acid 1-(2-Hydroxy-2-Methylpropyl) Ester1,2-Benzenedicarboxylic Acid Mono(2-hydroxy-2-Methylpropyl) Ester
Database identifiers
- CAS
64339-39-5- PubChem CID
- 71371900
- DTXSID
DTXSID70794808
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- -1
- Complexity
- 292
Physicochemical properties
- Melting point
- 118 · 118-120°C
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White
Chemistry & industry
Applications
UsesMono(2-hydroxyisobutyl)phthalate is a metabolite of Di-isobutyl phthalate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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