Phthalate , CAS No.3198-29-6

CAS: 3198-29-6 Cat. No.: P1023015 Molecular Weight: 164.110

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]
• IUPAC Name: phthalate
• InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-L
• INCHI: 1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2
• Molecular Weight: 164.110

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic anion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• External Descriptors: a small molecule

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 164.110 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 164.011 Da
• Monoisotopic Mass: 164.011 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 12
• Formal Charge: -2
• Complexity: 166.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Pan Deng, Lin Chen, Zi-Jie Cao, Yue Li, Guan-Qi Zheng, Yu-Zhong Wang, Xiu-Li Wang.  (2025)  Bioinspired Dual-Stimulus-Responsive Macromolecular Engineering Enables Chemically Recyclable, High-Performance and Fire-Retardant Plastic.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.5c00753]

2. ZIXIAN JIA, JIE ZHANG, LIN GAO, LIJIAO QIN, HAOCHENG SUN, JIAXING CHEN, Jian-Zhong Yin.  (2025)  Unraveling the role of water on catalytic glycolysis of PET.  RSC Sustainability,      [PMID:] [10.1039/D5SU00528K]