Methyl 2-Ethoxybenzoate - ≥99%(GC) , CAS No.3686-55-3

CAS: 3686-55-3 Cat. No.: M158714 分子式: C₁₀H₁₂O₃ 分子量: 180.2 Beilstein Registry Number: 10(3)109

GRADE & PURITY ≥99%(GC)

Synonyms

Q63398875 | Methyl 2-ethoxybenzoate | NSC406652 | NSC-406652 | QAYQKAPOTVSWLS-UHFFFAOYSA- | o-ethoxy benzoic acid menthyl ester | NSC 406652 | AKOS008904740 | Benzoic acid, 2-ethoxy-, methyl ester | 2-Ethoxybenzoic Acid Methyl Ester | SCHEMBL1989129 | MFC

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Q63398875 | Methyl 2-ethoxybenzoate | NSC406652 | NSC-406652 | QAYQKAPOTVSWLS-UHFFFAOYSA- | o-ethoxy benzoic acid menthyl ester | NSC 406652 | AKOS008904740 | Benzoic acid, 2-ethoxy-, methyl ester | 2-Ethoxybenzoic Acid Methyl Ester | SCHEMBL1989129 | MFC

仕様と純度

≥99%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥99%(GC)

名前と識別子

パブケム・シド

488189583

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488189583

カノニカル・スマイル

CCOC1=CC=CC=C1C(=O)OC

IUPAC Name

methyl 2-ethoxybenzoate

InChIKey

QAYQKAPOTVSWLS-UHFFFAOYSA-N

INCHI

1S/C10H12O3/c1-3-13-9-7-5-4-6-8(9)10(11)12-2/h4-7H,3H2,1-2H3

異性体SMILES

CCOC1=CC=CC=C1C(=O)OC

分子量

180.2

Beilstein

10(3)109

Reaxy-Rn

2208388

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208388&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• 屈折率: 1.5180 to 1.5220
• 引火点（°C）: 102 °C
• 沸点（°C）: 245°C
• 分子量: 180.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 168.000
• 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

よくある質問

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 ≥99% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3686-55-3, the molecular formula is C10H12O3, and the molecular weight is 180.2 g/mol. InChIKey QAYQKAPOTVSWLS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.