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

• ChemBase ID: 146753
• Molecular Formular: C15H21O6V
• Molecular Mass: 348.26514
• Monoisotopic Mass: 348.07777289
• SMILES: C/C(=C/C(=O)C)/O[V](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C/C(=O)C)/O[V](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C
• InChI: InChI=1S/3C5H8O2.V/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
• InChIKey: JTPOGAMSYINTGF-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]vanadio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]vanadio}oxy)pent-3-en-2-one
• Synonyms: 2,4-Pentanedione vanadium(III) derivative; Vanadium(III) acetylacetonate; 2,4-戊二酮 钒(III) 衍生物; 乙酰丙酮钒(III)

Database IDs

• CAS Number: 13476-99-8
• EC Number: 236-759-1
• MDL Number: MFCD00000033
• Beilstein Number: 4148970
• PubChem SID: 162240945; 24853612
• PubChem CID: 71311237

CALCULATED PROPERTIES

• Acid pKa: 18.943684
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0569
• LogD (pH = 7.4): 1.0569
• Log P: 1.0569
• Molar Refractivity: 82.2747 cm^3
• Polarizability: 33.21446 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-184 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 3285
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-45
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3285 6.1/PG 3

Product Information

• Purity: ≥95% (RT); 97%
• Grade: technical
• Linear Formula: V(C5H7O2)3

DETAILS

Sigma Aldrich - 227110

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 94700

Caution
oxidizes easily