2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethan-1-ol

• ChemBase ID: 151726
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CC1(OCC(O1)CCO)C
• Canonical SMILES: OCCC1COC(O1)(C)C
• InChI: InChI=1S/C7H14O3/c1-7(2)9-5-6(10-7)3-4-8/h6,8H,3-5H2,1-2H3
• InChIKey: YYEZYENJAMOWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol
• Synonyms: 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol; 2,2-dimethyl-1,3-dioxolane-4-ethanol; 4-(2-Hydroxyethyl)-2,2-dimethyl-1,3-dioxolane; 2,2-二甲基-1,3-二氧戊环-4-乙醇; 4-(2-羟乙基)-2,2-二甲基-1,3-二氧戊环

Database IDs

• CAS Number: 5754-34-7
• MDL Number: MFCD03701622
• PubChem SID: 24874741; 162245876
• PubChem CID: 4219754

CALCULATED PROPERTIES

• Acid pKa: 15.88584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07662967
• LogD (pH = 7.4): -0.07662967
• Log P: -0.07662967
• Molar Refractivity: 37.5885 cm^3
• Polarizability: 14.936832 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 199-200 °C(lit.)
• Flash Point: 150.8 °F; 66 °C
• Density: 1.031 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4400(lit.)
• Hydrophobicity(logP): 0.51

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H14O3

DETAILS

Sigma Aldrich - 571466

Packaging
5, 25 g in glass bottle