4-({bis[(4-oxopent-2-en-2-yl)oxy]chromio}oxy)pent-3-en-2-one

• ChemBase ID: 139959
• Molecular Formular: C15H21CrO6
• Molecular Mass: 349.31974
• Monoisotopic Mass: 349.07432089
• SMILES: C/C(=C/C(=O)C)/O[Cr](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C/C(=O)C)/O[Cr](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C
• InChI: InChI=1S/3C5H8O2.Cr/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
• InChIKey: JWORPXLMBPOPPU-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]chromio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]chromio}oxy)pent-3-en-2-one
• Synonyms: Cr(acac)3; Chromium(III) 2,4-pentanedionate; Chromium(III) acetylacetonate; 2,4-戊二酮铬; 乙酰丙酮铬

Database IDs

• CAS Number: 21679-31-2
• EC Number: 244-526-0
• MDL Number: MFCD00000015
• Beilstein Number: 4148971
• PubChem SID: 162234205; 24852050; 24880706
• PubChem CID: 71310363

CALCULATED PROPERTIES

• Acid pKa: 18.943684
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3069
• LogD (pH = 7.4): 0.3069
• Log P: 0.3069
• Molar Refractivity: 82.2747 cm^3
• Polarizability: 33.287174 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 210 °C(lit.)
• Boiling Point: 340 °C(lit.)

Safety Information

• RTECS: GB7575000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• 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%; 99.99% trace metals basis
• Linear Formula: Cr(C5H7O2)3

DETAILS

Sigma Aldrich - 202231

Analysis Note
Used to modify the surface properties of solid polyurethanes formed in its presence.
Packaging
100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 574082

Analysis Note
Used to modify the surface properties of solid polyurethanes formed in its presence.
Packaging
25 g in poly bottle
5 g in glass bottle