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Benzyl benzoate

CAT: 0926-FB02398-01Size: 1 KgDry Ice: NoHazardous: No
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CAT#:0926-FB02398-01Size:1 Kg
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CAS Number
120-51-4
MDL Number
MFCD00003075
Smiles
C1=CC=C (C=C1) COC (=O) C2=CC=CC=C2
Molecular Formula
C14H12O2
Molecular Weight
212.24 g/mol
Controlled
No

Chemical Information

Benzyl Benzoate

Benzyl benzoate is a benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia. It has a role as an acaricide, a scabicide and a plant metabolite. It is a benzoate ester and a benzyl ester. It is functionally related to a benzoic acid.

CAS Number120-51-4
PubChem CID2345
IUPAC Namebenzyl benzoate
Molecular FormulaC14H12O2
Molecular Weight212.24
XLogP4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity213
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
InChIKey
SESFRYSPDFLNCH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzyl Benzoate
CAS: 120-51-4
CID: 2345
Formula: C14H12O2
MW: 212.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.24
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass212.083729621
Monoisotopic Mass212.083729621
Topological Polar Surface Area26.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity213
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
sc-254964Benzyl benzoate

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