butylbis[(2-ethylhexanoyl)oxy]stannyl 2-ethylhexanoate

• ChemBase ID: 137029
• Molecular Formular: C28H54O6Sn
• Molecular Mass: 605.42576
• Monoisotopic Mass: 606.29423345
• SMILES: CCCCC(CC)C(=O)O[Sn](CCCC)(OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC
• Canonical SMILES: CCCC[Sn](OC(=O)C(CCCC)CC)(OC(=O)C(CCCC)CC)OC(=O)C(CCCC)CC
• InChI: InChI=1S/3C8H16O2.C4H9.Sn/c3*1-3-5-6-7(4-2)8(9)10;1-3-4-2;/h3*7H,3-6H2,1-2H3,(H,9,10);1,3-4H2,2H3;/q;;;;+3/p-3
• InChIKey: GVKORIDPEBYOFR-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: butylbis[(2-ethylhexanoyl)oxy]stannyl 2-ethylhexanoate
• IUPAC Traditional name: butylbis[(2-ethylhexanoyl)oxy]stannyl 2-ethylhexanoate
• Synonyms: Butyltin tris(2-ethylhexanoate); 三(2-乙基己酸)丁基锡

Database IDs

• CAS Number: 23850-94-4
• EC Number: 245-912-1
• MDL Number: MFCD00015260
• PubChem SID: 162231295; 24861247
• PubChem CID: 16684054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.996
• LogD (pH = 7.4): 6.996
• Log P: 6.996
• Molar Refractivity: 137.2872 cm^3
• Polarizability: 60.006874 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.105 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.)

Safety Information

• RTECS: WH6788500
• European Hazard Symbols: Toxic (T)
• UN Number: 2788
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2788 6.1/PG 3

Product Information

• Purity: 95%
• Linear Formula: [CH3(CH2)3CH(C2H5)CO2]3Sn(CH2)3CH3