Coniferyl Benzoate

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CAS Number

4159-29-9

Molecular Formula

C17H16O4

Molecular Weight

284.31

API Name

Phenol

Chemical Information

Coniferyl benzoate

Coniferyl benzoate is a benzoate ester obtained by the formal condensation of coniferol with benzoic acid. It has a role as an antifeedant, an allelochemical and a plant metabolite. It is a member of guaiacols and a benzoate ester. It is functionally related to a coniferol.

CAS Number	4159-29-9
PubChem CID	6441293
IUPAC Name	[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate
Molecular Formula	C17H16O4
Molecular Weight	284.31
XLogP	3.5
Topological Polar Surface Area	55.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	21
Formal Charge	0
Complexity	347

SMILES

COC1=C(C=CC(=C1)/C=C/COC(=O)C2=CC=CC=C2)O

InChI

InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5+

InChIKey

LAAPRQODJPXAHC-AATRIKPKSA-N

Chemical Structure

2D Structure

CAS: 4159-29-9

CID: 6441293

Formula: C17H16O4

MW: 284.31

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	284.31
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	284.10485899
Monoisotopic Mass	284.10485899
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	347
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
TRC-C684450-25MG	Coniferyl Benzoate
FC69901-01	Coniferyl alcohol
GTR19157104-01	Coniferyl ferulate
GTR19233680-01	Coniferyl acetate
MBS5750234	Coniferyl aldehyde

Coniferyl Benzoate

Chemical Information

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