4,5-Dimethylphthalic acid - ≥98% , CAS No.5680-10-4

CAS: 5680-10-4 Cat. No.: D589508 Formula: C₁₀H₁₀O₄ Molecular Weight: 194.18

GRADE & PURITY ≥98%

Synonyms

MFCD20617334 | BS-45401 | DTXSID90448033 | 4,5-Dimethyl-phthalicacid | starbld0000698 | 1,2-Benzenedicarboxylic acid, 4,5-dimethyl- | 4,5-dimethylphthalic Acid | 4,5-Dimethyl-phthalic acid | F74500 | SCHEMBL235710

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

MFCD20617334 | BS-45401 | DTXSID90448033 | 4,5-Dimethyl-phthalicacid | starbld0000698 | 1,2-Benzenedicarboxylic acid, 4,5-dimethyl- | 4,5-dimethylphthalic Acid | 4,5-Dimethyl-phthalic acid | F74500 | SCHEMBL235710

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Pubchem Sid

504765718

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765718

Canonical Smiles

CC1=CC(=C(C=C1C)C(=O)O)C(=O)O

IUPAC Name

4,5-dimethylphthalic acid

InChIKey

FLLRBCSVUAPCKX-UHFFFAOYSA-N

INCHI

1S/C10H10O4/c1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h3-4H,1-2H3,(H,11,12)(H,13,14)

Isomeric SMILES

CC1=CC(=C(C=C1C)C(=O)O)C(=O)O

Molecular Weight

194.18

Reaxy-Rn

2049407

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049407&ln=

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: o-Xylenes Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - O-xylene - Xylene - Benzoyl - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: 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

Chemical and Physical Properties

• Molecular Weight: 194.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• 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