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Ascorbic Acid Impurity 14

CAT: 1299-RM-A190214-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A190214-01Size:10 mg
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CAS Number
28119-61-1
Synonyms
4-hydroxy-2-oxobutanal
Molecular Formula
C4H6O3
Molecular Weight
102.09
Target Alternative Name
Ascorbic Acid
Product Name Synonym
4-hydroxy-2-oxobutanal

Chemical Information

4-Hydroxy-2-ketobutyraldehyde

4-hydroxy-2-oxobutanal is a 2-oxo aldehyde that is 4-hydroxybutanal carrying an oxo group at position 2. It is a degradation product of vitamin C. It has a role as an antibacterial agent and a human xenobiotic metabolite. It is a 2-oxo aldehyde and a beta-hydroxy ketone.

CAS Number28119-61-1
PubChem CID193090
IUPAC Name4-hydroxy-2-oxobutanal
Molecular FormulaC4H6O3
Molecular Weight102.09
XLogP-1.1
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity77
SMILES
C(CO)C(=O)C=O
InChI
InChI=1S/C4H6O3/c5-2-1-4(7)3-6/h3,5H,1-2H2
InChIKey
CUSSNCHZLYDUPJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxy-2-ketobutyraldehyde
CAS: 28119-61-1
CID: 193090
Formula: C4H6O3
MW: 102.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight102.09
XLogP3-1.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass102.031694049
Monoisotopic Mass102.031694049
Topological Polar Surface Area54.4 Ų
Heavy Atom Count7
Formal Charge0
Complexity77
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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