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Propyl benzoate (Standard)

CAT: 0804-HY-W099420RSize: 1 EachDry Ice: NoHazardous: No
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Description
Propyl benzoate (Standard) is the analytical standard of Propyl benzoate. This product is intended for research and analytical applications.
CAS Number
2315-68-6
UNSPSC
12352005
Hazard Statement
H315-H319
Target
Reference Standards
Related Pathways
Others
Smiles
CCCOC(=O)C1=CC=CC=C1
Molecular Formula
C10H12O2
Molecular Weight
164.20
Precautions
P264-P280-P302+P352-P305+P351+P338-P362+P364
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Propyl Benzoate

Propyl benzoate is a benzoate ester obtained by condensation of benzoic acid and propanol. It has a balsamic odor reminescent of nuts with a sweet, fruity, nut-like taste. It has a role as a flavouring agent, an antimicrobial food preservative and a plant metabolite.

CAS Number2315-68-6
PubChem CID16846
IUPAC Namepropyl benzoate
Molecular FormulaC10H12O2
Molecular Weight164.20
XLogP3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count12
Formal Charge0
Complexity137
SMILES
CCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
UDEWPOVQBGFNGE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Propyl Benzoate
CAS: 2315-68-6
CID: 16846
Formula: C10H12O2
MW: 164.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.20
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass164.083729621
Monoisotopic Mass164.083729621
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity137
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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