2-[2-(prop-2-en-1-yloxy)ethoxy]ethan-1-ol

• ChemBase ID: 152043
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C=CCOCCOCCO
• Canonical SMILES: OCCOCCOCC=C
• InChI: InChI=1S/C7H14O3/c1-2-4-9-6-7-10-5-3-8/h2,8H,1,3-7H2
• InChIKey: DIOZVWSHACHNRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(prop-2-en-1-yloxy)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(prop-2-en-1-yloxy)ethoxy]ethanol
• Synonyms: Allyldiglycol; Diethylene glycol monoallyl ether; 二乙二醇单烯丙基醚; 二甘醇单烯丙基醚

Database IDs

• CAS Number: 15075-50-0
• EC Number: 239-131-5
• MDL Number: MFCD00078367
• Beilstein Number: 1754585
• PubChem SID: 24862896; 162246189
• PubChem CID: 84777

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11872174
• LogD (pH = 7.4): 0.11872173
• Log P: 0.11872174
• Molar Refractivity: 39.511 cm^3
• Polarizability: 15.403635 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 102 °C; 215.6 °F
• Density: 1.010 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.446

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC)
• Linear Formula: CH2=CHCH2OCH2CH2OCH2CH2OH

DETAILS

Sigma Aldrich - 36816

Packaging
5 mL in glass bottle