8-(tert-butoxy)-2,2-dimethyl-4-(2-oxopropylidene)-3,5,7-trioxa-6-cupraundec-8-en-10-one

• ChemBase ID: 143391
• Molecular Formular: C16H26CuO6
• Molecular Mass: 377.92004
• Monoisotopic Mass: 377.10253605
• SMILES: CC(=O)/C=C(\O[Cu]O/C(=C\C(=O)C)/OC(C)(C)C)/OC(C)(C)C
• Canonical SMILES: CC(=O)/C=C(/OC(C)(C)C)\O[Cu]O/C(=C\C(=O)C)/OC(C)(C)C
• InChI: InChI=1S/2C8H14O3.Cu/c2*1-6(9)5-7(10)11-8(2,3)4;/h2*5,10H,1-4H3;/q;;+2/p-2
• InChIKey: CYHFRTGEBHOGBO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(tert-butoxy)-2,2-dimethyl-4-(2-oxopropylidene)-3,5,7-trioxa-6-cupraundec-8-en-10-one
• IUPAC Traditional name: 8-(tert-butoxy)-2,2-dimethyl-4-(2-oxopropylidene)-3,5,7-trioxa-6-cupraundec-8-en-10-one
• Synonyms: Bis(tert-butylacetoacetato)copper(II); Copper(II) tert-butylacetoacetate

Database IDs

• CAS Number: 23670-45-3
• PubChem SID: 162237611
• PubChem CID: 71310947

CALCULATED PROPERTIES

• Acid pKa: 18.658749
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7656
• LogD (pH = 7.4): 2.7656
• Log P: 2.7656
• Molar Refractivity: 102.8822 cm^3
• Polarizability: 35.977024 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H26CuO6

DETAILS

Sigma Aldrich - 731722

Packaging
1, 10 g in glass bottle