2-(isobutoxycarbonyl)benzoic acid

2-(isobutoxycarbonyl)benzoic acid
Compound Structure:
Synonyms: Monoisobutyl phthalate;30833-53-5;MIBP;Isobutyl hydrogen phthalate;Mono-iso-butyl phthalate;Monoisobutyl phthalic acid;Phthalic acid, monoisobutyl ester;2-(2-methylpropoxycarbonyl)benzoic acid
Compound ID: NMPC-145
PubChem ID:

92272
Molecular Formula: C12H14O4
Canonical SMILES: CC(C)COC(=O)C1=CC=CC=C1C(=O)O
InChIKey: RZJSUWQGFCHNFS-UHFFFAOYSA-N
About the compound:

Monoisobutyl phthalate is a phthalic acid monoester formed by the condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isobutanol. This compound is considered a human xenobiotic metabolite and can be found in human meconium, semen, saliva, and urine. Phthalate esters like monoisobutyl phthalate are widely used as plasticizers, solvents, and additives in various products, including PVC materials, pharmaceuticals, pesticides, lubricants, and personal care products. Human exposure to phthalates occurs through the production, use, and disposal of items containing these compounds.
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

222.24 g/mol

XLogP3

2.5

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

4

Rotatable Bond Count

5

Exact Mass

222.08920892 g/mol

Monoisotopic Mass

222.08920892 g/mol

Topological Polar Surface Area

63.6Ų

Heavy Atom Count

16

Formal Charge

0

Complexity

260

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Solid

Source: PubChem
Source Species: Hippocratea indica
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