4-methoxycyclohexanecarboxylic acid - ≥97%,mixture of cis and trans , CAS No.95233-12-8

CAS: 95233-12-8 Cat. No.: M635313 分子式: C₈H₁₄O₃ 分子量: 158.19 EC番号: 628-803-7

グレード＆純度 ≥97%,mixture of cis and trans

Synonyms

EN300-6770515 | 4-METHOXYCYCLOHEXANECARBOXYLIC ACID | FT-0731100 | SB15662 | Trans-4-methoxycyclohexane carboxylic acid | WKILSRYNRQGRMA-KNVOCYPGSA-N | SCHEMBL1979948 | AKOS027336855 | SCHEMBL2444574 | 4-methoxycylcohexanecarboxylic acid | Cyclohexanecarb

Storage

Room temperature

Shipped In

Normal

仕様

同義語

EN300-6770515 | 4-METHOXYCYCLOHEXANECARBOXYLIC ACID | FT-0731100 | SB15662 | Trans-4-methoxycyclohexane carboxylic acid | WKILSRYNRQGRMA-KNVOCYPGSA-N | SCHEMBL1979948 | AKOS027336855 | SCHEMBL2444574 | 4-methoxycylcohexanecarboxylic acid | Cyclohexanecarb

仕様と純度

≥97%,mixture of cis and trans

保管条件

Room temperature

入荷

Normal

純度

≥97%,mixture of cis and trans

名前と識別子

パブケム・シド

504760042

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504760042

カノニカル・スマイル

COC1CCC(CC1)C(=O)O

IUPAC Name

4-methoxycyclohexane-1-carboxylic acid

InChIKey

WKILSRYNRQGRMA-UHFFFAOYSA-N

INCHI

1S/C8H14O3/c1-11-7-4-2-6(3-5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)

異性体SMILES

COC1CCC(CC1)C(=O)O

代替CAS番号

73873-61-7

分子量

158.19

Reaxy-Rn

3239139

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3239139&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• 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

化学的性質と物理的性質

• 分子量: 158.190 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 158.094 Da
• Monoisotopic Mass: 158.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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