Mono(2-(carboxymethyl)butyl) 1,2-benzenedicarboxylate
Basic information
- CAS
40322-01-8- Standard SMILES
CCC(COC(=O)c1ccccc1C(=O)O)CC(=O)O- InChIKey
CGLIZDSPLMVDBN-UHFFFAOYSA-N- Molecular formula
- C14H16O6
- Average molar mass
- 280.27 g/mol
- Monoisotopic mass
- 280.09468823
Names & identifiers
- Preferred name
- Mono(2-(carboxymethyl)butyl) 1,2-benzenedicarboxylate
- IUPAC
- 2-[2-(carboxymethyl)butoxycarbonyl]benzoic acid
- English name
- Mono(3-carboxy-2-ethylpropyl) Phthalate
- Molecular formula
- C14H16O6
- Molecular weight
- 280.27
Names & synonyms
40322-01-8Mono(3-carboxy-2-ethylpropyl) PhthalateMono(2-(carboxymethyl)butyl) 1,2-benzenedicarboxylateMono(3-?carboxy-?2-?ethylpropyl) Phthalate1,2-Benzenedicarboxylic acid, mono(2-(carboxymethyl)butyl) ester2-[2-(carboxymethyl)butoxycarbonyl]benzoic AcidDTXSID20960758Mono(3- carboxy- 2- ethylpropyl) Phthalate2-{[2-(Carboxymethyl)butoxy]carbonyl}benzoic acidCGLIZDSPLMVDBN-UHFFFAOYSA-N1,2-Benzenedicarboxylic acid, 1-[2-(carboxymethyl)butyl] ester
Database identifiers
- CAS
40322-01-8- PubChem CID
- 3016180
- DTXSID
DTXSID20960758
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- Boiling point
- 508 · 508.0±35.0 °C(Predicted)
- Density
- 1.289 · 1.289±0.06 g/cm3(Predicted)
- pka
- 3.36 · 3.36±0.36(Predicted)
Chemistry & industry
Applications
UsesMono(3-carboxy-2-ethylpropyl) Phthalate is a metabolite from DEHP (B433850), a plasticizer that is used to impart softness and flexibility to PVC products. DEHP has been implicated in obesity and insulin resistance. It inhibits prostaglandin synthesis and adversely affects the endocrine system.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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