3-ethylpentane-2,4-dione

• ChemBase ID: 106690
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCC(C(=O)C)C(=O)C
• Canonical SMILES: CCC(C(=O)C)C(=O)C
• InChI: InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3
• InChIKey: GUARKOVVHJSMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpentane-2,4-dione
• IUPAC Traditional name: 2,4-pentanedione, 3-ethyl-
• Synonyms: 3-ACETYLPENTANONE-2; 3-Ethyl-2,4-pentanedione, mixture of tautomers; 3-ethylpentane-2,4-dione; 3-乙基-2,4-戊二酮，互变异构体的混合物

Database IDs

• CAS Number: 1540-34-7
• EC Number: 216-272-0
• MDL Number: MFCD00008764
• PubChem SID: 162088782; 24857080
• PubChem CID: 73761

CALCULATED PROPERTIES

• Acid pKa: 9.226621
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3156079
• LogD (pH = 7.4): 1.3093141
• Log P: 1.3156887
• Molar Refractivity: 35.2655 cm^3
• Polarizability: 13.774667 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 231°C
• Boiling Point: 80-81 °C/20 mmHg(lit.)
• Flash Point: 152.6 °F
• Density: 0.953 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.442(lit.)
• Hydrophobicity(logP): 0.597

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3COCH(C2H5)COCH3

DETAILS

MP Biomedicals - 05201006

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 282979

Packaging
5, 25 g in glass bottle