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Trans-Caffeic acid

CAT: 0926-AAA50116-02Size: 1000 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA50116-02Size:1000 mg
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CAS Number
501-16-6
MDL Number
MFCD00004392
Smiles
C1=CC (=C (C=C1/C=C/C (=O) O) O) O
Molecular Formula
C9H8O4
Molecular Weight
180.16 g/mol
Controlled
No

Chemical Information

Caffeic Acid

Caffeic Acid can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC).

CAS Number501-16-6
PubChem CID689043
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Molecular FormulaC9H8O4
Molecular Weight180.16
XLogP1.2
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity212
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O)O)O
InChI
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
InChIKey
QAIPRVGONGVQAS-DUXPYHPUSA-N
Chemical Structure
2D Structure
2D structure of Caffeic Acid
CAS: 501-16-6
CID: 689043
Formula: C9H8O4
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP31.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass180.04225873
Monoisotopic Mass180.04225873
Topological Polar Surface Area77.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity212
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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Alternative Products

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HY-121231R-01Trans-Caffeic acid (Standard)
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