3-(phenylmethylidene)pentane-2,4-dione

• ChemBase ID: 110256
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: CC(=O)C(=Cc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)C(=Cc1ccccc1)C(=O)C
• InChI: InChI=1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3
• InChIKey: NYRGMNMVISROGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylmethylidene)pentane-2,4-dione
• IUPAC Traditional name: benzal acetylacetone
• Synonyms: 3-Benzylidene-2,4-pentanedione; 3-BENZYLIDENE-2,4-PENTANEDIONE; 3-Acetyl-4-phenyl-3-buten-2-one; (2-Benzylidene)acetylacetone; 3-亚苄基-2,4-戊二酮; 3-苯亚甲基-2,4-戊烷二酮

Database IDs

• CAS Number: 4335-90-4
• EC Number: 224-382-5
• MDL Number: MFCD00014990
• Beilstein Number: 972849
• PubChem SID: 162096380; 24878761
• PubChem CID: 95782

CALCULATED PROPERTIES

• Acid pKa: 18.08207
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3825803
• LogD (pH = 7.4): 2.3825803
• Log P: 2.3825803
• Molar Refractivity: 56.2364 cm^3
• Polarizability: 21.355175 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -55°C
• Boiling Point: 120-122°C; 185-188 °C/15 mmHg(lit.); 185-188°C/15mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 0.770 g/ml; 1.081 g/mL at 25 °C(lit.); 1.093
• Refractive Index: n20/D 1.583(lit.)

Safety Information

• RTECS: SA1930000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:10
• Safety Statements: 26-36; S:9-16-29
• TSCA Listed: 是
• 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: 97%
• Linear Formula: CH3COC(=CHC6H5)COCH3

DETAILS

Sigma Aldrich - 544418

Packaging
5, 25 g in glass bottle