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Allo Maltol

CAT: 0572-TRC-A546700-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A546700-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
644-46-2
Synonyms
5-Hydroxy-2-methyl-4H-pyran-4-one; 2-Methyl-5-hydroxy-(4H)-pyran-4-one; 2-Methyl-5-hydroxy-1,4-pyrone; 3-Hydroxy-6-methyl-4-pyrone; 5-Hydroxy-2-methyl-gamma-pyrone; alpha-Deoxykojic Acid; NSC 166902;
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
CC1=CC(=O)C(=CO1)O
Molecular Formula
C6H6O3
Molecular Weight
126.11
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4H-Pyran-4-one, 5-hydroxy-2-methyl-
CAS Number644-46-2
PubChem CID69521
IUPAC Name5-hydroxy-2-methylpyran-4-one
Molecular FormulaC6H6O3
Molecular Weight126.11
XLogP0.4
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity200
SMILES
CC1=CC(=O)C(=CO1)O
InChI
InChI=1S/C6H6O3/c1-4-2-5(7)6(8)3-9-4/h2-3,8H,1H3
InChIKey
IQXWFHDFTAZGNB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4H-Pyran-4-one, 5-hydroxy-2-methyl-
CAS: 644-46-2
CID: 69521
Formula: C6H6O3
MW: 126.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight126.11
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass126.031694049
Monoisotopic Mass126.031694049
Topological Polar Surface Area46.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity200
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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