Methyl o-Anisate - ≥98%(GC) , CAS No.606-45-1

CAS: 606-45-1 Cat. No.: M158128 Molecular Weight: 166.18 Beilstein Registry Number: 10(3)109 EC Number: 210-118-6

GRADE & PURITY ≥98%(GC)

Synonyms

BENZOIC ACID, 2-METHOXY-, METHYL ESTER | Methoxy methylbenzoate, o- | Q27289122 | UNII-SB18J2MCQL | BBL010503 | o-Anisic Acid Methyl Ester | 2-Methoxybenzoic acid, methyl ester | EINECS 210-118-6 | Tox21_302334 | methyl-o-methoxybenzoate | o-Methoxybenzoi

Storage

Room temperature

Shipped In

Normal

Overview

Methyl 2-methoxybenzoate has been used in the synthesis of (+/?)-vibralactone.

Specifications

Synonyms

BENZOIC ACID, 2-METHOXY-, METHYL ESTER | Methoxy methylbenzoate, o- | Q27289122 | UNII-SB18J2MCQL | BBL010503 | o-Anisic Acid Methyl Ester | 2-Methoxybenzoic acid, methyl ester | EINECS 210-118-6 | Tox21_302334 | methyl-o-methoxybenzoate | o-Methoxybenzoi

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488183447
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183447
• Canonical Smiles: COC1=CC=CC=C1C(=O)OC
• IUPAC Name: methyl 2-methoxybenzoate
• InChIKey: PFYHAAAQPNMZHO-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3
• Isomeric SMILES: COC1=CC=CC=C1C(=O)OC
• WGK Germany: 2
• RTECS: DH3549000
• Molecular Weight: 166.18
• Beilstein: 10(3)109
• Reaxy-Rn: 2207356
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207356&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Benzoate ester - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy 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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20/D 1.534(lit.)
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 248 °C(lit.)
• Molecular Weight: 166.170 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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

References

1. Jianjun Cheng, Jiawei Gui, Xiaoming Yao, Hong Zhao, Yujie Zhou, Yongjun Du.  (2023)  Functional Identification of Olfactory Receptors of Cnaphalocrocis medinalis (Lepidoptera: Crambidae) for Plant Odor.  Insects,  14  (12): (930).  [PMID:38132603] [10.3390/insects14120930]