2,4,4-trimethyl-1-[sulfanyl(2,4,4-trimethylpentyl)phosphoryl]pentane

• ChemBase ID: 152678
• Molecular Formular: C16H35OPS
• Molecular Mass: 306.487261
• Monoisotopic Mass: 306.21462337
• SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)S
• Canonical SMILES: CC(CP(=O)(CC(CC(C)(C)C)C)S)CC(C)(C)C
• InChI: InChI=1S/C16H35OPS/c1-13(9-15(3,4)5)11-18(17,19)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,19)
• InChIKey: KUYLHALFMPOMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4-trimethyl-1-[sulfanyl(2,4,4-trimethylpentyl)phosphoryl]pentane
• IUPAC Traditional name: 2,4,4-trimethyl-1-[sulfanyl(2,4,4-trimethylpentyl)phosphoryl]pentane
• Synonyms: Bis(2,4,4-trimethylpentyl)thiophosphinic acid; Diisooctylthiophosphinic acid; 双(2,4,4-三甲基戊基)硫代次膦酸; 二异辛基硫代次膦酸

Database IDs

• CAS Number: 132767-86-3
• MDL Number: MFCD00216700
• PubChem SID: 24863881; 162246821
• PubChem CID: 6913890

CALCULATED PROPERTIES

• Acid pKa: 1.5167881
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0517435
• LogD (pH = 7.4): 4.0506124
• Log P: 5.4724
• Molar Refractivity: 88.8639 cm^3
• Polarizability: 36.588177 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 204.8 °F; 96 °C
• Density: 0.93 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.48

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ~85% (T)
• Grade: technical
• Empirical Formula (Hill Notation): C16H35OPS

DETAILS

Sigma Aldrich - 38224

Application
Complexing agent for the extraction of transition metals
Packaging
100 mL in glass bottle