3-(1-hydroxyethylidene)pentane-2,4-dione

• ChemBase ID: 147152
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: CC(=C(C(=O)C)C(=O)C)O
• Canonical SMILES: CC(=C(C(=O)C)C(=O)C)O
• InChI: InChI=1S/C7H10O3/c1-4(8)7(5(2)9)6(3)10/h8H,1-3H3
• InChIKey: IZKUHUPRYVVSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-hydroxyethylidene)pentane-2,4-dione
• IUPAC Traditional name: 3-(1-hydroxyethylidene)pentane-2,4-dione
• Synonyms: 3-(1-Hydroxyethylidene)-2,4-pentanedione; Triacetylmethane; 3-(1-羟基亚乙基)-2,4-戊二酮; 三乙酰甲烷

Database IDs

• CAS Number: 815-68-9
• EC Number: 212-422-4
• MDL Number: MFCD00004516
• PubChem SID: 162241343; 24848549
• PubChem CID: 540284

CALCULATED PROPERTIES

• Acid pKa: 4.088643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1632174
• LogD (pH = 7.4): -2.8446753
• Log P: 0.26136833
• Molar Refractivity: 38.2647 cm^3
• Polarizability: 14.183424 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 203.5 °C(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 1.066 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.487(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97%
• Linear Formula: CH3COC[=C(CH3)OH]COCH3

DETAILS

Sigma Aldrich - 147389

Packaging
1, 5 g in glass bottle