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Trans-Caffeic aldehyde

CAT: 0926-RFA63215-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-RFA63215-01Size:50 mg
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CAS Number
141632-15-7
MDL Number
MFCD21606976
Smiles
C (=C/C=O) \C1=CC (O) =C (O) C=C1
Molecular Formula
C9H8O3
Molecular Weight
164.16 g/mol
Controlled
No

Chemical Information

(2E)-3-(3,4-dihydroxyphenyl)prop-2-enal

3,4-dihydroxycinnamaldehyde is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at positions 3 and 4 on the phenyl ring by hydroxy groups. It has a role as a metabolite. It is a member of cinnamaldehydes and a member of catechols.

CAS Number141632-15-7
PubChem CID5281871
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enal
Molecular FormulaC9H8O3
Molecular Weight164.16
XLogP1.1
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity177
SMILES
C1=CC(=C(C=C1/C=C/C=O)O)O
InChI
InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+
InChIKey
AXMVYSVVTMKQSL-OWOJBTEDSA-N
Chemical Structure
2D Structure
2D structure of (2E)-3-(3,4-dihydroxyphenyl)prop-2-enal
CAS: 141632-15-7
CID: 5281871
Formula: C9H8O3
MW: 164.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.16
XLogP31.1
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
Complexity177
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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CatalogName
HY-W168309ATrans-Caffeic aldehyde
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MBS6023224-01all-trans Retinal (Vitamin A Aldehyde, Retinene)
90028589Tiglic aldehyde - Trans-2-methyl-2-butenal
R1659-04-01All-trans Retinal (Vitamin A Aldehyde, Retinene, Retinylaldehyde)
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