Methyl benzoate - AR, ≥98% , CAS No.93-58-3

CAS: 93-58-3 Cat. No.: M108589 Formule: C₈H₈O₂ Poids moléculaire: 136.15 Beilstein Registry Number: 1072099 Numéro CE: 202-259-7

GRADE & PURITY AR, ≥98%

Synonyms

CHEBI:72775 | Methyl benzoate (natural) | Clorius | CLORIUS- | Benzoic acid-methyl ester | NCGC00091665-01 | STK021498 | methyloxycarbonylbenzene | Benzoato de metilo | 6618K1VJ9T | EINECS 202-259-7 | Methyl-benzenecarboxylate | Methylbenzoate | benzoic a

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonymes

CHEBI:72775 | Methyl benzoate (natural) | Clorius | CLORIUS- | Benzoic acid-methyl ester | NCGC00091665-01 | STK021498 | methyloxycarbonylbenzene | Benzoato de metilo | 6618K1VJ9T | EINECS 202-259-7 | Methyl-benzenecarboxylate | Methylbenzoate | benzoic a

Spécifications et pureté

AR, ≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Grade

AR

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488180314

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180314

Sourires canoniques

COC(=O)C1=CC=CC=C1

IUPAC Name

methyl benzoate

InChIKey

QPJVMBTYPHYUOC-UHFFFAOYSA-N

INCHI

1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

Isomères SMILES

COC(=O)C1=CC=CC=C1

WGK Allemagne

1

RTECS

DH3850000

Poids moléculaire

136.15

Beilstein

1072099

Reaxy-Rn

1072099

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1072099&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: an aromatic compound

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

Cibles associées (humaines)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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Lymphoblastoid cell (5959 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Cibles associées (non humaines)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Thrips tabaci (33 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive.
• Indice de réfraction: 1.516-1.518
• Point d'éclair (°F): 82℃
• Point d'éclair (°C): 82℃
• Point d'ébullition (°C): 198～200°C
• Point de fusion (°C): -12°C
• Poids moléculaire: 136.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 136.052 Da
• Monoisotopic Mass: 136.052 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What does AR mean?

AR is a defined analytical purity tier suitable for general analytical and reagent applications. It specifies a minimum assay percentage, controlled limits on common impurities (water, heavy metals, residue on ignition), and lot-to-lot consistency. AR is one of several purity tiers — choose based on the sensitivity and regulatory requirements of your method.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

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

The CAS Number is 93-58-3, the molecular formula is C8H8O2, and the molecular weight is 136.15 g/mol. InChIKey QPJVMBTYPHYUOC-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.