Methyl 4-Methoxyphenylacetate - ≥97%(GC) , CAS No.23786-14-3

CAS: 23786-14-3 Cat. No.: M158713 Molecular Weight: 180.2 Beilstein Registry Number: 2209670 EC Number: 245-886-1

GRADE & PURITY ≥97%(GC)

Synonyms

CCD9T5HQ7M | MFCD00012494 | methyl 2-(4-methoxyphenyl)acetate;(4-METHOXY-PHENYL)-ACETIC ACID METHYL ESTER | Methyl 4-methoxyphenylacetate, 97% | 2,4-Pentanediol, (-)- | Methyl (4-methoxyphenyl)acetate | C14H19ClO | Methyl 4-anisoleacetate | Q63396574 | ST

Storage

Room temperature

Shipped In

Normal

Overview

Methyl 4-methoxyphenylacetate was used in the synthesis of 7,8-dihydroxy-2-(4′-hydroxybenzyl)-4H-1-benzopyran-4-one

Specifications

Synonyms

CCD9T5HQ7M | MFCD00012494 | methyl 2-(4-methoxyphenyl)acetate;(4-METHOXY-PHENYL)-ACETIC ACID METHYL ESTER | Methyl 4-methoxyphenylacetate, 97% | 2, 4-Pentanediol, (-)- | Methyl (4-methoxyphenyl)acetate | C14H19ClO | Methyl 4-anisoleacetate | Q63396574 | ST

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488186611
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186611
• Canonical Smiles: COC1=CC=C(C=C1)CC(=O)OC
• IUPAC Name: methyl 2-(4-methoxyphenyl)acetate
• InChIKey: ZQYLDVNTWDEAJI-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3/c1-12-9-5-3-8(4-6-9)7-10(11)13-2/h3-6H,7H2,1-2H3
• Isomeric SMILES: COC1=CC=C(C=C1)CC(=O)OC
• WGK Germany: 3
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 180.2
• Beilstein: 2209670
• Reaxy-Rn: 2209665
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209665&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.516
• Flash Point(°F): 212°F
• Flash Point(°C): >100°C
• Boil Point(°C): 158°C
• Molecular Weight: 180.200 g/mol
• XLogP3: 1.700
• 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: 160.000
• 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