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2-Hydroxycinnamic acid, predominantly trans

CAT: 0024-sc-238081Size: 5 gDry Ice: NoHazardous: No
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CAS Number
614-60-8

Chemical Information

O-Coumaric Acid

2-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate.

CAS Number614-60-8
PubChem CID637540
IUPAC Name(E)-3-(2-hydroxyphenyl)prop-2-enoic acid
Molecular FormulaC9H8O3
Molecular Weight164.16
XLogP1.5
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity186
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)O)O
InChI
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
InChIKey
PMOWTIHVNWZYFI-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of O-Coumaric Acid
CAS: 614-60-8
CID: 637540
Formula: C9H8O3
MW: 164.16
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.16
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass164.047344113
Monoisotopic Mass164.047344113
Topological Polar Surface Area57.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity186
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

Related Products

CatalogName
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sc-251274ATrans-3-Hydroxycinnamic acid
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sc-2234732,5-Dimethoxycinnamic acid, predominantly trans
sc-230476A2-Methoxycinnamaldehyde, predominantly trans
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Alternative Products

CatalogName
279754-01Trans-2-Hydroxycinnamic acid
FM34156-012-Methylcinnamic acid, predominantly trans
TB0143trans-p-Hydroxycinnamic acid
OR5957-01Trans-3-Hydroxycinnamic acid
H10640Trans-o-Hydroxycinnamic Acid
FD71190-012,3-Dimethoxycinnamic acid - predominantly trans
OR350156-012,6-Dichlorocinnamic Acid, predominantly trans
C9380Trans-4-Hydroxycinnamic Acid
260089-014-Acetoxycinnamic acid, predominantly trans
426888-013,4- (Methylenedioxy) cinnamic Acid, predominantly trans

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