4-hydroxy-5-methylcyclopent-4-ene-1,3-dione hydrate

• ChemBase ID: 145429
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: CC1=C(C(=O)CC1=O)O.O
• Canonical SMILES: O=C1CC(=O)C(=C1O)C.O
• InChI: InChI=1S/C6H6O3.H2O/c1-3-4(7)2-5(8)6(3)9;/h9H,2H2,1H3;1H2
• InChIKey: SVCSJWWJZOZKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-methylcyclopent-4-ene-1,3-dione hydrate
• IUPAC Traditional name: 4-hydroxy-5-methylcyclopent-4-ene-1,3-dione hydrate
• Synonyms: 4-Hydroxy-5-methyl-4-cyclopentene-1,3-dione monohydrate; 4-羟基-5-甲基-4-环戊烯-1,3-二酮 一水合物

Database IDs

• CAS Number: 179990-31-9
• MDL Number: MFCD00167311
• PubChem SID: 162239635; 24859351
• PubChem CID: 16212032

CALCULATED PROPERTIES

• Acid pKa: 7.653199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60776323
• LogD (pH = 7.4): 0.4180207
• Log P: 0.61080366
• Molar Refractivity: 31.7341 cm^3
• Polarizability: 11.652482 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H6O3 · H2O

DETAILS

Sigma Aldrich - 322997

Packaging
1 g in glass bottle