3-methylpentane-2,4-dione

• ChemBase ID: 150499
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CC(C(=O)C)C(=O)C
• Canonical SMILES: CC(C(=O)C)C(=O)C
• InChI: InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3
• InChIKey: GSOHKPVFCOWKPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpentane-2,4-dione
• IUPAC Traditional name: 3-methylpentane-2,4-dione
• Synonyms: 3-Methyl-2,4-pentanedione, mixture of tautomers; 3-methylpentane-2,4-dione; 3-甲基-2,4-戊二酮（互变异构体混合物）; 3-甲基-2,4-戊烷二酮, 互变异构体混合物

Database IDs

• CAS Number: 815-57-6
• EC Number: 212-420-3
• MDL Number: MFCD00008762
• Beilstein Number: 635909
• PubChem SID: 24857077; 162244660
• PubChem CID: 69949

CALCULATED PROPERTIES

• Acid pKa: 10.132566
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87111
• LogD (pH = 7.4): 0.87032324
• Log P: 0.87112004
• Molar Refractivity: 30.6645 cm^3
• Polarizability: 11.939923 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-171°C; 172-174 °C(lit.)
• Flash Point: 134.6 °F; 56°C(132°F); 57 °C
• Density: 0.980; 0.981 g/mL at 25 °C(lit.)
• Refractive Index: 1.4420; n20/D 1.442(lit.)
• Hydrophobicity(logP): 0.068

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 36/37/38
• Safety Statements: 26-36/37/39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 85%; 95%
• Grade: technical grade
• Linear Formula: CH3COCH(CH3)COCH3

DETAILS

Sigma Aldrich - 282855

Packaging
25 g in glass bottle