ethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate

• ChemBase ID: 157855
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: CCOC(=O)C1CC(=O)/C(=C(/C2CC2)\O)/C(=O)C1
• Canonical SMILES: CCOC(=O)C1CC(=O)/C(=C(\C2CC2)/O)/C(=O)C1
• InChI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
• InChIKey: RVKCCVTVZORVGD-QXMHVHEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: trinexapac-ethyl
• Synonyms: Trinexapac-ethyl; 抗倒酯

Database IDs

• CAS Number: 95266-40-3
• MDL Number: MFCD01632318
• PubChem SID: 162251991; 24863601
• PubChem CID: 92421

CALCULATED PROPERTIES

• Acid pKa: 3.3730466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2099639
• LogD (pH = 7.4): -2.5062108
• Log P: 0.9033613
• Molar Refractivity: 64.0663 cm^3
• Polarizability: 24.594616 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-39 °C

Safety Information

• RTECS: GU8473500
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C13H16O5

DETAILS

Sigma Aldrich - 37898

Legal Information
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