Methyl acetate - AR, ≥98% , CAS No.79-20-9

CAS: 79-20-9 Cat. No.: M103354 分子式: C₃H₆O₂ 分子量: 74.08 Beilstein Registry Number: 1736662 EC番号: 201-185-2

GRADE & PURITY AR, ≥98%

Synonyms

J-522583 | Methyl acetate [UN1231] [Flammable liquid] | METHYL ACETATE [FHFI] | UNII-W684QT396F | CCRIS 5846 | FEMA Number 2676 | Metile (acetato di) [Italian] | Tox21_200057 | DTXSID4021767 | Methyl acetate (natural) | Methyl acetate, for HPLC, >=99.8%

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

同義語

J-522583 | Methyl acetate [UN1231] [Flammable liquid] | METHYL ACETATE [FHFI] | UNII-W684QT396F | CCRIS 5846 | FEMA Number 2676 | Metile (acetato di) [Italian] | Tox21_200057 | DTXSID4021767 | Methyl acetate (natural) | Methyl acetate, for HPLC, >=99.8%

仕様と純度

AR, ≥98%

保管条件

Room temperature

入荷

FedEx DG Service

等級

AR

純度

≥98%

名前と識別子

パブケム・シド

508811928

カノニカル・スマイル

CC(=O)OC

IUPAC Name

methyl acetate

InChIKey

KXKVLQRXCPHEJC-UHFFFAOYSA-N

INCHI

1S/C3H6O2/c1-3(4)5-2/h1-2H3

異性体SMILES

CC(=O)OC

WGKドイツ

1

RTECS

AI9100000

UN番号

1231

包装グループ

II

分子量

74.08

Beilstein

1736662

Reaxy-Rn

1736662

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1736662&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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 acyclic compounds
• Substituents: Methyl ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 説明: 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: a small molecule

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

関連ターゲット（人間）

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 感度: Moisture sensitive.
• 屈折率: 1.3614
• 引火点（°F）: 8.6 °F
• 引火点（°C）: -10℃
• 沸点（°C）: 56.9°C
• 融点（°C）: -98°C
• 分子量: 74.080 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 74.0368 Da
• Monoisotopic Mass: 74.0368 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 40.200
• 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