Benzyl benzoate - ≥99%(GC) , CAS No.120-51-4

CAS: 120-51-4 Cat. No.: B103894 Summenformel: C₁₄H₁₂O₂ Molekulargewicht: 212.24 Beilstein Registry Number: 2049280 EG-Nummer: 204-402-9

GRADE & PURITY ≥99%(GC)

Synonyms

Benzoic acid benzyl ester

Storage

Protected from light,Room temperature

Shipped In

Normal

Übersicht

Slightly pleasant aroma with a burning taste. Can evaporate with water vapor. Can be mixed with alcohols, chloroform, ethers, and oils, insoluble in water or glycerol. Low toxicity, half lethal dose (rat, oral) 1700mg/kg. It is stimulating.Benzyl benzoate is a benzyl compound that can be synthesized by reacting benzyl chloride with sodium benzoate in the presence of tetrabutylaramonium iodide. It is reported to be the key constituent in the essential oils isolated from leaves and stem bark of Cinnamomum zeylanicum. Its toxicity has been assessed. The mechanism of thermal decomposition of benzyl benzoate has been investigated. 

Application：

Benzyl benzoate has been used to:
Prepare benzyl alcohol/benzyl benzoate (BABB) solution employed for enhancing the tissue transparency during the whole-mount immunostaining BABB method.
Study its ability to induce an olfactory response in the third instar larvae of Drosophila melanogaster.
Prepare Spalteholz fluid in combination with methyl salicylate, employed during LSFM (light sheet fluorescence microscopy) imaging.

Specifications

Synonyme

Benzoic acid benzyl ester

Spezifikationen & Reinheit

≥99%(GC)

Storage

Protected from light,Room temperature

Verschickt in

Normal

Reinheit

≥99%(GC)

Produkteigenschaften

ALogP

4

Namen und Kennungen

Pubchem Sid

508816428

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508816428

Kanonisches Lächeln

C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2

IUPAC Name

benzyl benzoate

InChIKey

SESFRYSPDFLNCH-UHFFFAOYSA-N

INCHI

1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

Isomere SMILES

C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2

WGK Deutschland

2

RTECS

DG4200000

Molekulargewicht

212.24

Beilstein

2049280

Reaxy-Rn

2049280

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049280&ln=

Taxonomic Classification

Taxonomy Tree

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

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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Miscible with ethanol, alcohol, chloroform, ether, oils
• Empfindlichkeit: Light sensitive.
• Brechungsindex: 1.5681
• Flammpunkt (°C): 158℃
• Siedepunkt (°C): 323-324°C
• Schmelzpunkt (°C): 21°C
• Molekulargewicht: 212.240 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 212.084 Da
• Monoisotopic Mass: 212.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 213.000
• 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