Benzenepentacarboxylic Acid - ≥98%(HPLC) , CAS No.1585-40-6

CAS: 1585-40-6 Cat. No.: B152583 Molecular Weight: 298.16 Beilstein Registry Number: 9(3)4908 EC Number: 216-441-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

NSC 12096 | DTXSID80166436 | HY-100512 | C11H6O10 | Q60733638 | SCHEMBL432193 | 1,2,3,4,5-Benzenepentacarboxylic acid | MFCD00020281 | benzene-1,2,3,4,5-pentacarboxylic acid | 1,2,3,4,5-Benzenepentacarboxylic acid # | Pentacarboxy benzene | BENZENEPENTACA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 12096 | DTXSID80166436 | HY-100512 | C11H6O10 | Q60733638 | SCHEMBL432193 | 1, 2, 3, 4, 5-Benzenepentacarboxylic acid | MFCD00020281 | benzene-1, 2, 3, 4, 5-pentacarboxylic acid | 1, 2, 3, 4, 5-Benzenepentacarboxylic acid # | Pentacarboxy benzene | BENZENEPENTACA

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488182100
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182100
• Canonical Smiles: C1=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: benzene-1,2,3,4,5-pentacarboxylic acid
• InChIKey: QNSOHXTZPUMONC-UHFFFAOYSA-N
• INCHI: 1S/C11H6O10/c12-7(13)2-1-3(8(14)15)5(10(18)19)6(11(20)21)4(2)9(16)17/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
• Isomeric SMILES: C1=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• Molecular Weight: 298.16
• Beilstein: 9(3)4908
• Reaxy-Rn: 2225832
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2225832&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Pentacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Pentacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pentacarboxylic acids and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Pentacarboxylic acid or derivatives - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
• External Descriptors: Not available

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in Water almost transparency
• Molecular Weight: 298.160 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 297.996 Da
• Monoisotopic Mass: 297.996 Da
• Topological Polar Surface Area: 187.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 471.000
• 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. Zhou Yu, Zheng Guolin, Zhang Jinfang, Wang Qiang, Zhou Man, Yu Yuanyuan, Wang Ping.  (2021)  An eco-friendly approach to low-temperature and near-neutral bleaching of cotton knitted fabrics using glycerol triacetate as an activator.  CELLULOSE,  28  (12): (8129-8138).  [PMID:] [10.1007/s10570-021-04030-2]

2. Jihong Chen, Xiaoyu Dong, Dali Zhuo, Jiayuan Tang, Xiaoli Xiong, Hong Luo, Zhirong Zou.  (2025)  A series of silver-based metal organic frameworks for colorimetric analysis of As(III) and S2-: Reaction mechanisms and applications for on-site analysis.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.113675]

3. Song Han, Yun Zhao, Mina Liang, Jinshui Su, Xiangxiong Zhai, Qi Zhang, Guoling Li, Zhonghai Ni.  (2025)  Visible-light driven phosphotungstic acid/tubular C3N4 heterojunction photocatalyst for efficient cleavage of C–C bond in lignin.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.133236]