1,4-Cyclohexanedicarboxylic acid - ≥99%, mixture of cis- and trans-, used for 1,4-Cyclohexanedicarboxylic acid may be used in the synthesis of: polyesters polyamides poly(butylene adipate-co-butylene 1,4-cyclohexanedicarboxylate) copolyester various polye

CAS: 1076-97-7 Cat. No.: C100837 Formula: C₈H₁₂O₄ Molecular Weight: 172.18 EC Number: 214-068-6

GRADE & PURITY ≥99%, mixture of cis- and trans-

Synonyms

AMY14439 | cyclohexane-1,4-dicarboxylic acid | FT-0623871 | A937154 | AKOS006239068 | trans-1,4-Cyclohexyldicarboxylic acid | F8889-8705 | cis-Cyclohexane-1,4-dicarboxylicacid | STK286097 | SY011569 | UNII-68QED0R44U | 1,4-Cyclohexanedicarboxylic acid, ci

Storage

Room temperature

Shipped In

Normal

Overview

1,4-Cyclohexanedicarboxylic acid (1,4-CHDA)[1] has cyclohexane based structure. CHDA has better weatherability, higher impact strength, and faster stress relaxation. CHDA exhibits three isomeric forms: . axial, axial (a,a) trans-isomer . equatorial, equatorial (e,e) trans-isomer . a,e cis-isomer
1,4-Cyclohexanedicarboxylic acid may be used in the synthesis of: . polyesters . polyamides . poly(butylene adipate-co-butylene 1,4-cyclohexanedicarboxylate) copolyester . various polyester polyols

1,4-Cyclohexanedicarboxylic acid (1,4-CHDA) has cyclohexane based structure. CHDA has better weatherability, higher impact strength, and faster stress relaxation. CHDA exhibits three isomeric forms: 

axial, axial (a,a) trans-isomer

equatorial, equatorial (e,e)

trans-isomer a,e cis-isomer

Specifications

Synonyms

AMY14439 | cyclohexane-1,4-dicarboxylic acid | FT-0623871 | A937154 | AKOS006239068 | trans-1,4-Cyclohexyldicarboxylic acid | F8889-8705 | cis-Cyclohexane-1,4-dicarboxylicacid | STK286097 | SY011569 | UNII-68QED0R44U | 1,4-Cyclohexanedicarboxylic acid, ci

Specifications & Purity

≥99%, mixture of cis- and trans-

Application

1,4-Cyclohexanedicarboxylic acid may be used in the synthesis of: polyesters polyamides poly(butylene adipate-co-butylene 1,4-cyclohexanedicarboxylate) copolyester various polyester polyols

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488181942

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181942

Canonical Smiles

C1CC(CCC1C(=O)O)C(=O)O

IUPAC Name

cyclohexane-1,4-dicarboxylic acid

InChIKey

PXGZQGDTEZPERC-UHFFFAOYSA-N

INCHI

1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)

Isomeric SMILES

C1CC(CCC1C(=O)O)C(=O)O

WGK Germany

3

RTECS

GU9060000

Molecular Weight

172.18

Reaxy-Rn

1870377

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1870377&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid 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

Chemical and Physical Properties

• Solubility: Solubility in Methanol very faint turbidity
• Flash Point(°F): 455°F
• Flash Point(°C): 235°
• Melt Point(°C): 164-167°C
• Molecular Weight: 172.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.074 Da
• Monoisotopic Mass: 172.074 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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