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Benzyl p-coumarate

CAT: 0931-TN3496Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN3496Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
61844-62-0
Target
Others
Related Pathways
Others
Bioactivity
Benzyl p-coumarate is a natiral product from poplar resins.
Smiles
Oc1ccc(\C=C\C(=O)OCc2ccccc2)cc1
Molecular Formula
C16H14O3
Molecular Weight
254.285
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(E)-Benzyl 3-(4-hydroxyphenyl)acrylate

benzyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate has been reported in Populus alba, Populus balsamifera, and other organisms with data available.

CAS Number61844-62-0
PubChem CID10083644
IUPAC Namebenzyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular FormulaC16H14O3
Molecular Weight254.28
XLogP3.3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count19
Formal Charge0
Complexity297
SMILES
C1=CC=C(C=C1)COC(=O)/C=C/C2=CC=C(C=C2)O
InChI
InChI=1S/C16H14O3/c17-15-9-6-13(7-10-15)8-11-16(18)19-12-14-4-2-1-3-5-14/h1-11,17H,12H2/b11-8+
InChIKey
RGZZCZQQPNJCPO-DHZHZOJOSA-N
Chemical Structure
2D Structure
2D structure of (E)-Benzyl 3-(4-hydroxyphenyl)acrylate
CAS: 61844-62-0
CID: 10083644
Formula: C16H14O3
MW: 254.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight254.28
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass254.094294304
Monoisotopic Mass254.094294304
Topological Polar Surface Area46.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity297
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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