2,2-diethoxyethan-1-ol

• ChemBase ID: 77954
• Molecular Formular: C6H14O3
• Molecular Mass: 134.17356
• Monoisotopic Mass: 134.09429431
• SMILES: O(C(OCC)CO)CC
• Canonical SMILES: OCC(OCC)OCC
• InChI: InChI=1S/C6H14O3/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3
• InChIKey: IKKUKDZKIIIKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethoxyethan-1-ol
• IUPAC Traditional name: ethanol, 2,2-diethoxy-
• Synonyms: 2,2-Diethoxyethanol; Hydroxyacetaldehyde diethyl acetal; Glycolaldehyde diethyl acetal, stab. with ca 0.1% sodium carbonate; 2,2-Diethoxyethan-1-ol; 2-Hydroxyacetaldehyde diethyl acetal 98%; 2,2-Diethoxyethanol; 羟基乙醛二乙基缩醛, 大约 0.1% s碳酸钠作为稳定剂

Database IDs

• CAS Number: 621-63-6
• EC Number: 210-697-5
• MDL Number: MFCD00051486
• Beilstein Number: 773727
• PubChem SID: 162042795
• PubChem CID: 12129

CALCULATED PROPERTIES

• Acid pKa: 13.857616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4269659
• LogD (pH = 7.4): 0.42696574
• Log P: 0.4269659
• Molar Refractivity: 34.5831 cm^3
• Polarizability: 13.820546 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 166-167°C; 166-167°C
• Flash Point: 62°C; 62°C(143°F)
• Refractive Index: 1.4160

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 98%

DETAILS

Apollo Scientific Ltd - OR16597

Stabilised with ca 0.1% Sodium carbonate