Methyl cyclohexanecarboxylate - ≥98%(GC) , CAS No.4630-82-4

CAS: 4630-82-4 Cat. No.: M138876 분자식: C₆H₁₁CO₂CH₃ 분자량: 142.2 Beilstein Registry Number: 9(3)16 EC 번호: 225-050-2

등급 & 순도 ≥98%(GC)

Synonyms

methyl cyclohexancarboxylate | Methyl hexahydrobenzoate | BRN 1306359 | FEMA 3568 | CyclohexanecarboxylicAcidMethylEster-d11 | Methyl cyclohexylcarboxylate | Methyl cyclohexylformate | METHYL CYCLOHEXANECARBOXYLATE [FHFI] | vanilla carboxylate | c-C6H11CO

Storage

Room temperature

Shipped In

Normal

개요

It may be used in chemical synthesis studies.

사양

동의어

methyl cyclohexancarboxylate | Methyl hexahydrobenzoate | BRN 1306359 | FEMA 3568 | CyclohexanecarboxylicAcidMethylEster-d11 | Methyl cyclohexylcarboxylate | Methyl cyclohexylformate | METHYL CYCLOHEXANECARBOXYLATE [FHFI] | vanilla carboxylate | c-C6H11CO

사양 및 순도

≥98%(GC)

보관 조건

Room temperature

배송

Normal

순수함

≥98%(GC)

이름과 식별자

Pubchem Sid

488182641

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182641

정식 스마일

COC(=O)C1CCCCC1

IUPAC Name

methyl cyclohexanecarboxylate

InChIKey

ZQWPRMPSCMSAJU-UHFFFAOYSA-N

INCHI

1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3

이성체 SMILES

COC(=O)C1CCCCC1

WGK 독일

2

RTECS

GU8599000

UN 번호

3272

포장 그룹

III

분자량

142.2

Beilstein

9(3)16

Reaxy-Rn

1306359

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1306359&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Methyl ester - Monocarboxylic acid or derivatives - 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 methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
• 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: 1.443
• 발화점(°F): 140 °F
• 발화점(°C): 60 °C
• 끓는점(°C): 183 °C
• 분자량: 142.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 142.099 Da
• Monoisotopic Mass: 142.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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 is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.