Benzyl benzoate

• CAS: 120-51-4
• Catalog Number: ACM120514
• Category: Inhibitors
• Molecular Weight: 212.24
• Molecular Formula: C14H12O2
• Description: Benzyl benzoate is an organic compound with the formula C6H5CH2O2CC6H5. It is the ester of benzyl alcohol and benzoic acid. It forms either a viscous liquid or solid flakes and has a weak, sweet-balsamic odor. It occurs in a number of blossoms (e. g. tuberose, hyacinth) and is a component of Balsam of Peru and Tolu balsam.It is on the World Health Organization’s List of Essential Medicines, a list of the most important medication needed in a basic health system.
• Synonyms: Phenylmethyl benzoate
• IUPAC Name: Benzyl benzoate
• Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
• InChI: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
• InChI Key: SESFRYSPDFLNCH-UHFFFAOYSA-N
• Boiling Point: 323-324 °C (lit.)
• Melting Point: 17-20 °C (lit.)
• Flash Point: 147ºC
• Density: 1.118 g/ml
• Appearance: Liquid
• Active Content: 95%
• Complexity: 213
• Defined Atom Stereocenter Count: 0
• EC Number: 204-402-9
• Exact Mass: 212.0837
• Formal Charge: 0
• Hazard Codes: Xn
• Heavy Atom Count: 16
• HS Code: 4002191900
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• LogP: 3.04360
• MDL Number: MFCD00003075
• Monoisotopic Mass: 212.0837
• Physical State: Liquid
• PSA: 26.3
• Refractive Index: 1.567-1.57
• Rotatable Bond Count: 4
• Solubility In Water: Insoluble
• Stability: Stable. Substances to be avoided include strong oxidizing agents. Combustible.
• Storage Conditions: Store in a cool, dry place. Keep container closed when not in use. Keep from contact with oxidizing materials.
• Topological Polar Surface Area: 26.3 Ų
• Vapor Pressure: 1 mm Hg ( 125 °C)
• WGK Germany: 2
• XLogP3-AA: 4

Synthetic Use

Upstream Synthesis Route 1

• 64-17-5
• 10575-94-7

• 120-51-4
• 1485-70-7
• 767-90-8
• 65-85-0

Reference: [1] Chemische Berichte, 1898, vol. 31, p. 2640

Upstream Synthesis Route 2

• 64-17-5
• 10575-94-7

• 120-51-4
• 1485-70-7
• 767-90-8
• 65-85-0

Reference: [1]Chemische Berichte,1898,vol. 31,p. 2640

Upstream Synthesis Route 3

• 103-50-4

• 120-51-4

Reference: [1]Synthesis,1986,p. 285 - 288

Downstream Synthesis Route 1

• 120-51-4

• 2611-02-1

Reference: [1],1955,vol. 23,p. 117
Chem.Abstr.,1955,p. 9410
[2]Annales de Chimie (Cachan, France),1945,vol. <11> 20,p. 581,608
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1943,vol. 217,p. 28

* For details of the synthesis route, please refer to the original source to ensure accuracy.