2-{[4-(2-hydroxyethoxy)but-2-yn-1-yl]oxy}ethan-1-ol

• ChemBase ID: 138923
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(COCC#CCOCCO)O
• Canonical SMILES: OCCOCC#CCOCCO
• InChI: InChI=1S/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2
• InChIKey: IXAWTPMDMPUGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-hydroxyethoxy)but-2-yn-1-yl]oxy}ethan-1-ol
• IUPAC Traditional name: 2-{[4-(2-hydroxyethoxy)but-2-yn-1-yl]oxy}ethanol
• Synonyms: 1,4-Bis(2-hydroxyethoxy)-2-butyne; 2,2'-(But-2-yne-1,4-diylbis(oxy))diethanol; 1,4-双(2-羟基乙氧基)-2-丁炔

Database IDs

• CAS Number: 1606-85-5
• EC Number: 216-526-0
• MDL Number: MFCD00002883
• PubChem SID: 162233174; 24891776
• PubChem CID: 62411

CALCULATED PROPERTIES

• Acid pKa: 14.817845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8287861
• LogD (pH = 7.4): -0.82878613
• Log P: -0.8287861
• Molar Refractivity: 45.204 cm^3
• Polarizability: 17.065561 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.144 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.485(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: 85%; 95+%
• Grade: technical grade
• Linear Formula: HOCH2CH2OCH2C≡CCH2OCH2CH2OH

DETAILS

Sigma Aldrich - B44708

Packaging
100 mL in glass bottle