2-Cyclohexyl-2-hydroxyacetic acid - ≥97% , CAS No.4442-94-8

CAS: 4442-94-8 Cat. No.: C680344 분자식: C₈H₁₄O₃ 분자량: 158.2 EC 번호: 828-679-6

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

사양 및 순도

≥97%

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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순수함

≥97%

이름과 식별자

• Pubchem Sid: 528757265
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528757265
• 정식 스마일: C1CCC(CC1)C(C(=O)O)O
• IUPAC Name: 2-cyclohexyl-2-hydroxyacetic acid
• InChIKey: RRDPWAPIJGSANI-UHFFFAOYSA-N
• INCHI: 1S/C8H14O3/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7,9H,1-5H2,(H,10,11)
• 이성체 SMILES: C1CCC(CC1)C(C(=O)O)O
• 분자량: 158.2
• Reaxy-Rn: 3196810
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3196810&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Hydroxy acids and derivatives
      • Subclass Alpha hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Hydroxy acids and derivatives
• Subclass: Alpha hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha hydroxy acids and derivatives
• Alternative Parents: Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
• 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

• 감도: Light sensitive
• 분자량: 158.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 158.094 Da
• Monoisotopic Mass: 158.094 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1