Methyl trans-4-Hydroxycyclohexanecarboxylate - ≥98%(GC) , CAS No.6125-57-1

CAS: 6125-57-1 Cat. No.: M157903 분자식: C₈H₁₄O₃ 분자량: 158.2 Beilstein Registry Number: 10(3)18 EC 번호: 865-939-8

등급 & 순도 ≥98%(GC)

Synonyms

DTXSID70169830 | M1991 | trans-4-Hydroxy-cyclohexanecarboxylic acid methyl ester | cis-methyl 4-hydroxycyclohexanecarboxylate | SB11017 | AMY34207 | trans-Methyl 4-hydroxycyclohexanecarboxylate | cis-methyl4-hydroxycyclohexanecarboxylate | AM9680 | MFCD00

Storage

Room temperature

Shipped In

Normal

사양

동의어

DTXSID70169830 | M1991 | trans-4-Hydroxy-cyclohexanecarboxylic acid methyl ester | cis-methyl 4-hydroxycyclohexanecarboxylate | SB11017 | AMY34207 | trans-Methyl 4-hydroxycyclohexanecarboxylate | cis-methyl4-hydroxycyclohexanecarboxylate | AM9680 | MFCD00

사양 및 순도

≥98%(GC)

보관 조건

Room temperature

배송

Normal

순수함

≥98%(GC)

이름과 식별자

Pubchem Sid

488186394

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186394

정식 스마일

COC(=O)C1CCC(CC1)O

IUPAC Name

methyl 4-hydroxycyclohexane-1-carboxylate

InChIKey

HYDYVXROZHFTGB-UHFFFAOYSA-N

INCHI

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

이성체 SMILES

COC(=O)C1CCC(CC1)O

분자량

158.2

Beilstein

10(3)18

Reaxy-Rn

2690317

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2690317&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Methyl esters Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Methyl ester - Cyclic alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
• 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

• 굴절률: 1.47
• 끓는점(°C): 125°C/0.3mmHg(lit.)
• 분자량: 158.190 g/mol
• XLogP3: 0.700
• 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