(5-ethyl-1,3-dioxan-5-yl)methanol

• ChemBase ID: 151812
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CCC1(COCOC1)CO
• Canonical SMILES: CCC1(CO)COCOC1
• InChI: InChI=1S/C7H14O3/c1-2-7(3-8)4-9-6-10-5-7/h8H,2-6H2,1H3
• InChIKey: BGFBWRWYROQISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethyl-1,3-dioxan-5-yl)methanol
• IUPAC Traditional name: (5-ethyl-1,3-dioxan-5-yl)methanol
• Synonyms: 5-Ethyl-1,3-dioxane-5-methanol; 5-乙基-1,3-二噁烷-5-甲醇

Database IDs

• CAS Number: 5187-23-5
• EC Number: 225-967-8
• MDL Number: MFCD00192144
• PubChem SID: 24866236; 162245958
• PubChem CID: 78860

CALCULATED PROPERTIES

• Acid pKa: 14.969307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21158232
• LogD (pH = 7.4): 0.2115823
• Log P: 0.21158232
• Molar Refractivity: 36.8969 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: 104-105 °C/5 mmHg(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.09 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.463(lit.)

Safety Information

• RTECS: JH1937500
• German water hazard class: 2

Product Information

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

DETAILS

Sigma Aldrich - 418706

Packaging
500 mL in glass bottle