1,3,5-Cyclohexanetricarboxylic acid - cis 90 % , CAS No.16526-68-4

CAS: 16526-68-4 Cat. No.: C432186 분자식: C₉H₁₂O₆ 분자량: 216.19 Beilstein Registry Number: 9(4)3723 EC 번호: 628-569-6

GRADE & PURITY cis 90 %

Synonyms

DTXSID901247638 | DTXSID90937053 | (E)-Ethyl 3-(4-hydroxyphenyl)acrylate;p-Coumaric Acid Ethyl Ester | A854632 | 1,3,5-Cyclohexanetricarboxylic acid, (1alpha,3alpha,5alpha)- | 5-Acetyl-2-thiopheneboronicacid | A877613 | C2063 | cis,cis-1,3,5-Cyclohexanetr

Storage

Room temperature

Specifications

동의어

DTXSID901247638 | DTXSID90937053 | (E)-Ethyl 3-(4-hydroxyphenyl)acrylate;p-Coumaric Acid Ethyl Ester | A854632 | 1,3,5-Cyclohexanetricarboxylic acid, (1alpha,3alpha,5alpha)- | 5-Acetyl-2-thiopheneboronicacid | A877613 | C2063 | cis,cis-1,3,5-Cyclohexanetr

사양 및 순도

cis 90 %

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1C(CC(CC1C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: cyclohexane-1,3,5-tricarboxylic acid
• InChIKey: FTHDNRBKSLBLDA-UHFFFAOYSA-N
• INCHI: 1S/C9H12O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)
• 이성체 SMILES: C1C(CC(CC1C(=O)O)C(=O)O)C(=O)O
• 대체 CAS: 25357-95-3
• 분자량: 216.19
• Beilstein: 9(4)3723
• Reaxy-Rn: 3532303
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3532303&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

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

화학 및 물리적 특성

• 녹는점(°C): 218 °C
• 분자량: 216.190 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 216.063 Da
• Monoisotopic Mass: 216.063 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 16526-68-4, the molecular formula is C9H12O6, and the molecular weight is 216.19 g/mol. InChIKey FTHDNRBKSLBLDA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.