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COCONUT Compound

BENZYL BENZOATE

CNP0203743.0 · C14H12O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameBENZYL BENZOATE
IUPAC Namebenzyl benzoate
COCONUT IDCNP0203743.0
CAS120-51-4, 347840-01-1
InChIKeySESFRYSPDFLNCH-UHFFFAOYSA-N
InChIInChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
SMILESO=C(OCC1=CC=CC=C1)C1=CC=CC=C1

Properties

Molecular FormulaC14H12O2
Molecular Weight212.25
Exact Mass212.08373
Log P (ALogP)3.04
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.73
NP-likeness-0.35

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassSimple phenolic acids
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzoic acids and derivatives

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua” in COCONUT
Cinnamomum verum as “Cinnamomum verum; Cinnamomum zeylanicum” in COCONUT

References (80)

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  2. 10.1002/(SICI)1099-1026(199907/08)14:4<237::AID-FFJ817>3.0.CO;2-Y
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  13. 10.1016/0031-9422(84)83114-3
  14. 10.1016/0031-9422(85)80065-0
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Showing 40 of 80. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.