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4-Hydroxy-6-methylpyran-2-one

CAT: 0572-TRC-H952270-250GSize: 250 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-H952270-250GSize:250 g
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CAS Number
675-10-5
Synonyms
4-Hydroxy-6-methyl-2H-pyran-2-one; 3,5-Dihydroxy-sorbic acid δ-lactone; 4-Hydroxy-6-methyl-2-pyrone; 4-Hydroxy-6-methyl-α-pyrone; 4-Hydroxy-6-methylpyran-2-one; 6-Methyl-4-hydroxy-2-pyrone; NSC 34625; Triacetic acid lactone
Hazard Statement
No Data Available
Smiles
CC1=CC(=CC(=O)O1)O
Molecular Formula
C6H6O3
Molecular Weight
126.11
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Hydroxy-6-methyl-2-pyrone

Triacetate lactone is a member of 2-pyranones. It is a conjugate acid of a triacetate lactone oxoanion.

CAS Number675-10-5
PubChem CID54675757
IUPAC Name4-hydroxy-6-methylpyran-2-one
Molecular FormulaC6H6O3
Molecular Weight126.11
XLogP0.5
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(=CC(=O)O1)O
InChI
InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3
InChIKey
NSYSSMYQPLSPOD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxy-6-methyl-2-pyrone
CAS: 675-10-5
CID: 54675757
Formula: C6H6O3
MW: 126.11
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight126.11
XLogP30.5
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