2-(5,5-dimethyl-1,3-dioxan-2-yl)ethan-1-ol

• ChemBase ID: 140126
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CC1(COC(OC1)CCO)C
• Canonical SMILES: OCCC1OCC(CO1)(C)C
• InChI: InChI=1S/C8H16O3/c1-8(2)5-10-7(3-4-9)11-6-8/h7,9H,3-6H2,1-2H3
• InChIKey: HYGOOWUTSBFURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethanol
• Synonyms: 5,5-Dimethyl-1,3-dioxane-2-ethanol; 5,5-二甲基-1,3-二噁烷-2-乙醇

Database IDs

• CAS Number: 116141-68-5
• MDL Number: MFCD00075565
• PubChem SID: 162234370; 24863104
• PubChem CID: 4192179

CALCULATED PROPERTIES

• Acid pKa: 15.809743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84376305
• LogD (pH = 7.4): 0.84376305
• Log P: 0.84376305
• Molar Refractivity: 41.1934 cm^3
• Polarizability: 16.766838 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 107 °C; 224.6 °F
• Density: 1.031 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C8H16O3

DETAILS

Sigma Aldrich - 371408

Packaging
1 g in glass bottle