calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate

• ChemBase ID: 157036
• Molecular Formular: C10H10CaO5
• Molecular Mass: 250.2614
• Monoisotopic Mass: 250.0154144
• SMILES: CC/C(=C\1/C(=O)CC(CC1=O)C(=O)[O-])/[O-].[Ca+2]
• Canonical SMILES: CC/C(=C\1/C(=O)CC(CC1=O)C(=O)[O-])/[O-].[Ca+2]
• InChI: InChI=1S/C10H12O5.Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h5,11H,2-4H2,1H3,(H,14,15);/q;+2/p-2/b9-6-
• InChIKey: NLKUPINTOLSSLD-BORNJIKYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
• Synonyms: 3,5-Dioxo-4-propionyl-cyclohexanecarboxylic acid calcium salt; Prohexadione-Calcium; 3,5-二氧代-4-丙酰-环己烷羧酸 钙盐; 调环酸钙

Database IDs

• CAS Number: 127277-53-6
• MDL Number: MFCD03095704
• PubChem SID: 162251173; 24870068
• PubChem CID: 12001831

CALCULATED PROPERTIES

• Acid pKa: 3.4188914
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.8124323
• LogD (pH = 7.4): -5.909411
• Log P: 0.49941236
• Molar Refractivity: 73.2666 cm^3
• Polarizability: 19.199581 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H10CaO5

DETAILS

Sigma Aldrich - 31720

Legal Information
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