1-({1-[(1-propoxypropan-2-yl)oxy]propan-2-yl}oxy)propan-2-ol

• ChemBase ID: 145239
• Molecular Formular: C12H26O4
• Molecular Mass: 234.33244
• Monoisotopic Mass: 234.18310931
• SMILES: CCCOCC(C)OCC(C)OCC(C)O
• Canonical SMILES: CCCOCC(OCC(OCC(O)C)C)C
• InChI: InChI=1S/C12H26O4/c1-5-6-14-8-11(3)16-9-12(4)15-7-10(2)13/h10-13H,5-9H2,1-4H3
• InChIKey: JKEHLQXXZMANPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(1-propoxypropan-2-yl)oxy]propan-2-yl}oxy)propan-2-ol
• IUPAC Traditional name: 1-({1-[(1-propoxypropan-2-yl)oxy]propan-2-yl}oxy)propan-2-ol
• Synonyms: Tri(propylene glycol) propyl ether, mixture of isomers; 三(丙二醇)丙基醚，异构体混合物

Database IDs

• CAS Number: 96077-04-2
• MDL Number: MFCD00799599
• PubChem SID: 162239448; 24870622
• PubChem CID: 528429

CALCULATED PROPERTIES

• Acid pKa: 14.852867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4695518
• LogD (pH = 7.4): 1.4695518
• Log P: 1.4695518
• Molar Refractivity: 63.9208 cm^3
• Polarizability: 25.542503 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Boiling Point: 261 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.935 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.43(lit.)
• Viscosity: 6.3 cP(25 °C)(lit.)
• Organoleptic: 29.8 dynes/cm, 25 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3CH2CH2O(C3H6O)2C3H6OH

DETAILS

Sigma Aldrich - 469904

Packaging
250 mL in poly bottle
Application
Cosolvent in water-based coatings and cleaners.