3-hydroxy-2-methyl-4H-pyran-4-one

• ChemBase ID: 85663
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: o1c(c(c(=O)cc1)O)C
• Canonical SMILES: O=c1ccoc(c1O)C
• InChI: InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
• InChIKey: XPCTZQVDEJYUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methyl-4H-pyran-4-one
• IUPAC Traditional name: talmon
• Synonyms: 3-Hydroxy-2-methyl-4-pyrone; 3-Hydroxy-2-methyl-4-pyrone; Maltol; 3-Hydroxy-2-methyl-4-pyrone solution; Maltol solution; 3-Hydroxy-2-methyl-4H-pyran-4-one; 3-HYDROXY-2-METHYL-1,4-PYRONE; Maltol; 3-HYDROXY-2-METHYL-4-PYRONE; Larixinic acid; Palatone; Veltol; Maltol; 2-甲基-3-羟基-4-吡喃酮; 2-甲基-3-羟基-4-吡喃酮; 麦芽醇; 麦芽酚; 3-羟基-2-甲基-4-吡喃酮 溶液; 麦芽酚 溶液; 3-羟基-2-甲基-4-吡喃酮

Database IDs

• CAS Number: 118-71-8
• EC Number: 204-271-8
• MDL Number: MFCD00006578
• Beilstein Number: 112169
• Merck Index: 145713
• PubChem SID: 24879746; 24901223; 24895637; 24901222; 162072779; 24901224
• PubChem CID: 8369
• CHEMBL: 31422
• Chemspider ID: 8066
• FEMA ID: 2656
• Unique Ingredient Identifier: 3A9RD92BS4
• Wikipedia Title: Maltol
• Council of Europe Number: 148
• Flavis Number: 7.014

CALCULATED PROPERTIES

• Acid pKa: 9.450467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54637927
• LogD (pH = 7.4): 0.54257965
• Log P: 0.5464279
• Molar Refractivity: 33.722 cm^3
• Polarizability: 12.004696 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble50 mg/mL, clear
• Apperance: Powder
• Melting Point: 160-162 °C; 160-164 °C(lit.); 160-165°C; 161 - 162°C; 161-163°C; 161-165°C
• Boiling Point: 170°C/100mm; 170°C/100mm; 205 °C
• Flash Point: 204.8 °F; 95°C; 95°C(203°F); 96 °C
• Auto Ignition Point: 1364 °F
• Density: 1.046 g/mL at 25 °C; 1.348 g/cm^3
• Refractive Index: n20/D 1.541
• Hydrophobicity(logP): 0.1
• Organoleptic: chocolate

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant
• RTECS: UQ1050000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2; 3
• Risk Statements: 20/22; 22-36/37/38; R:22
• Safety Statements: 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• Explode Limits: 25 %
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335; H302-H332
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (T); ≥98.0% (TLC); ≥99.0%; 95%; 97%; 98%; 99%
• Concentration: 1 wt. % in benzyl alcohol
• Grade: FG; Halal; Kosher; natural; NI; purum
• Empirical Formula (Hill Notation): C6H6O3
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02157474

(Maltol)

MP Biomedicals - 05205567

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W265608

Packaging
1 kg in poly bottle
5, 10 kg in poly drum
1 sample in glass bottle
25 kg in fiber drum
250 g in poly bottle

Sigma Aldrich - H43407

Packaging
25, 100 g in poly bottle

Sigma Aldrich - W265624

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in fiber drum