sodium 2,2-bis(prop-2-en-1-yloxy)acetate

• ChemBase ID: 146921
• Molecular Formular: C8H11NaO4
• Molecular Mass: 194.16031
• Monoisotopic Mass: 194.05550311
• SMILES: C=CCOC(C(=O)[O-])OCC=C.[Na+]
• Canonical SMILES: C=CCOC(C(=O)[O-])OCC=C.[Na+]
• InChI: InChI=1S/C8H12O4.Na/c1-3-5-11-8(7(9)10)12-6-4-2;/h3-4,8H,1-2,5-6H2,(H,9,10);/q;+1/p-1
• InChIKey: NGSRGPMIUOKCKY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,2-bis(prop-2-en-1-yloxy)acetate
• IUPAC Traditional name: sodium 2,2-bis(prop-2-en-1-yloxy)acetate
• Synonyms: Sodium diallyloxyacetate; Diallyloxyacetic acid sodium salt solution; 二烯丙氧基乙酸钠; 二烯丙氧基乙酸 钠盐 溶液

Database IDs

• CAS Number: 24310-01-8
• MDL Number: MFCD00156483
• PubChem SID: 162241113
• PubChem CID: 5173263

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -0.48739615
• LogD (pH = 7.4): -1.9277289
• Log P: 1.4194192
• Molar Refractivity: 54.2092 cm^3
• Polarizability: 16.82074 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.5881207
• H Acceptors: 4

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235 °F
• Density: 1.147 g/mL at 25 °C
• Refractive Index: n20/D 1.415

Product Information

• Concentration: 50 wt. % in H2O
• Linear Formula: (H2C=CHCH2O)2CHCO2Na