sodium 4-(methoxycarbonyl)-5,5-dimethyl-3-oxo-2-{1-[(prop-2-en-1-yloxy)imino]butyl}cyclohex-1-en-1-olate

• ChemBase ID: 157835
• Molecular Formular: C17H24NNaO5
• Molecular Mass: 345.36593
• Monoisotopic Mass: 345.15521715
• SMILES: CCC/C(=N\OCC=C)/C1=C(CC(C(C1=O)C(=O)OC)(C)C)[O-].[Na+]
• Canonical SMILES: CCC/C(=N\OCC=C)/C1=C([O-])CC(C(C1=O)C(=O)OC)(C)C.[Na+]
• InChI: InChI=1S/C17H25NO5.Na/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5;/h7,14,19H,2,6,8-10H2,1,3-5H3;/q;+1/p-1
• InChIKey: SZXAJDQTPWYNBN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(methoxycarbonyl)-5,5-dimethyl-3-oxo-2-{1-[(prop-2-en-1-yloxy)imino]butyl}cyclohex-1-en-1-olate
• IUPAC Traditional name: sodium 4-(methoxycarbonyl)-5,5-dimethyl-3-oxo-2-{1-[(prop-2-en-1-yloxy)imino]butyl}cyclohex-1-en-1-olate
• Synonyms: Alloxydim-sodium; 禾草灭

Database IDs

• CAS Number: 55635-13-7
• EC Number: 259-733-1
• MDL Number: MFCD16657007
• Beilstein Number: 9506346
• PubChem SID: 24868767; 162251971
• PubChem CID: 23424322

CALCULATED PROPERTIES

• Acid pKa: 4.236291
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.013194
• LogD (pH = 7.4): 0.2921449
• Log P: 3.307566
• Molar Refractivity: 98.3418 cm^3
• Polarizability: 33.450573 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: GU8390000
• German water hazard class: 1
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H24NNaO5

DETAILS

Sigma Aldrich - 45319

Legal Information
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