5-Hydroxymaltol
Basic information
- CAS
1073-96-7- Standard SMILES
Cc1occ(O)c(=O)c1O- InChIKey
SSSNQLHKSUJJTE-UHFFFAOYSA-N- Molecular formula
- C6H6O4
- Average molar mass
- 142.11 g/mol
- Monoisotopic mass
- 142.02660867
Overview
5-Hydroxymaltol is a pyranone.
Names & identifiers
- Preferred name
- 5-Hydroxymaltol
- IUPAC
- 3,5-dihydroxy-2-methylpyran-4-one
- English name
- 4H-Pyran-4-one, 3,5-dihydroxy-2-methyl-
- Molecular formula
- C6H6O4
- Molecular weight
- 142.11
Names & synonyms
5-Hydroxymaltol3,5-Dihydroxy-2-methyl-4H-pyran-4-one4H-Pyran-4-one, 3,5-dihydroxy-2-methyl-3,5-dihydroxy-2-methylpyran-4-oneDBQ2Q3Z4FRPYRONE 1UNII-DBQ2Q3Z4FRPentamethyl-CyclopentaphosphaneDTXSID501480023,5-Dihydroxy-2-methyl-4H-pyran-4-one (hydroxymaltol)RefChem:102896DTXCID0070493
Show more names
823-955-2SSSNQLHKSUJJTE-UHFFFAOYSA-N1073-96-7hydroxymaltol3,5-Dihydroxy-2-methyl-4-pyrone2-Methyl-3,5-dihydroxy-4H-pyran-4-one3,5-Dihydroxy-6-methyl-4-pyrone4H-Pyran-4-one,3,5-dihydroxy-2-methyl-
Database identifiers
- CAS
1073-96-7- PubChem CID
- 70627
- DTXSID
DTXSID50148002- ChEBI
CHEBI:179105- UNII
- DBQ2Q3Z4FR
- EC Number
- 823-955-2
- Nikkaji
- J119.599I
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 236
Experimental & physicochemical properties
Melting Point184 - 184.5 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 158 °C · 158 °C
- Boiling point
- 346.2 · 346.2±42.0 °C(Predicted)
- Density
- 1.605 · 1.605±0.06 g/cm3(Predicted)
- pka
- 9.24 · 9.24±0.10(Predicted)
- LogP
- 0.123 · 0.123 (est)
- FDA UNII
- 2 Q3Z4FR · DBQ2Q3Z4FR
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303-H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P312-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information4H-Pyran-4-one, 3,5-dihydroxy-2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 5 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H303-H315-H335-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P312-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Additional notes
DefinitionChEBI: 5-Hydroxymaltol is a pyranone.
Suppliers
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Compound notes
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