Pinic Acid - ≥95%, Mixture of Diastereomers , CAS No.28664-02-0

CAS: 28664-02-0 Cat. No.: P340784 분자식: C₉H₁₄O₄ 분자량: 186.21

GRADE & PURITY ≥95%, Mixture of Diastereomers

Synonyms

(3-carboxy-2,2-dimethyl-cyclobutyl)-acetic acid | DTXSID20951323 | MLS002637644 | Pinic acid | 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid | SCHEMBL6152852 | CYCLOBUTANEACETIC ACID, 3-CARBOXY-2,2-DIMETHYL- | Cis-Pinic Acid | NSC2802 | NSC-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

개요

Pinic Acid (Diastereomeric Mixture) can be used to prepare pinic acid diamides as herbicides.

Specifications

동의어

(3-carboxy-2,2-dimethyl-cyclobutyl)-acetic acid | DTXSID20951323 | MLS002637644 | Pinic acid | 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid | SCHEMBL6152852 | CYCLOBUTANEACETIC ACID, 3-CARBOXY-2,2-DIMETHYL- | Cis-Pinic Acid | NSC2802 | NSC-

사양 및 순도

≥95%, Mixture of Diastereomers

보관 조건

Protected from light,Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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순수함

≥95%

이름과 식별자

• Pubchem Sid: 504751904
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751904
• 정식 스마일: CC1(C(CC1C(=O)O)CC(=O)O)C
• IUPAC Name: 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
• InChIKey: LEVONNIFUFSRKZ-UHFFFAOYSA-N
• INCHI: 1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
• 이성체 SMILES: CC1(C(CC1C(=O)O)CC(=O)O)C
• 분자량: 186.21
• Reaxy-Rn: 1955350
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1955350&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in Acetonitrile (slightly) and Methanol (slightly).
• 감도: light sensitive
• 녹는점(°C): >54° C (dec.)
• 분자량: 186.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 186.089 Da
• Monoisotopic Mass: 186.089 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1