potassium 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-6,6-dimethyl-4-methylideneheptanoate

• ChemBase ID: 145381
• Molecular Formular: C15H25KO6
• Molecular Mass: 340.4537
• Monoisotopic Mass: 340.1288202
• SMILES: CC(C)(C)CC(=C)CC(CC(=O)OCC(CO)O)C(=O)[O-].[K+]
• Canonical SMILES: OCC(COC(=O)CC(C(=O)[O-])CC(=C)CC(C)(C)C)O.[K+]
• InChI: InChI=1S/C15H26O6.K/c1-10(7-15(2,3)4)5-11(14(19)20)6-13(18)21-9-12(17)8-16;/h11-12,16-17H,1,5-9H2,2-4H3,(H,19,20);/q;+1/p-1
• InChIKey: VZTXSZYXOOGWAN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-6,6-dimethyl-4-methylideneheptanoate
• IUPAC Traditional name: potassium 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-6,6-dimethyl-4-methylideneheptanoate
• Synonyms: 4-(2,3-Dihydroxypropyl)-2-(2-methylene-4,4-dimethylpentyl)succinate potassium salt solution; 4-(2,3-二羟基丙基)-2-(2-亚甲基-4,4-二甲基戊基)琥珀酸酯 钾盐 溶液

Database IDs

• CAS Number: 143239-19-4
• MDL Number: MFCD00192051
• PubChem SID: 24864055; 162239587
• PubChem CID: 23716472

CALCULATED PROPERTIES

• Acid pKa: 4.4939866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22911097
• LogD (pH = 7.4): -1.5391634
• Log P: 1.2746745
• Molar Refractivity: 87.7263 cm^3
• Polarizability: 30.592758 Å^3
• Polar Surface Area: 106.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.098 g/mL at 25 °C
• Refractive Index: n20/D 1.402

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Concentration: 40 wt. % in H2O
• Linear Formula: HOCH2CH(OH)CH2O2CCH2CH[CH2C(=CH2)CH2C(CH3)3]CO2K

DETAILS

Sigma Aldrich - 385883

Packaging
500 mL in glass bottle