(2,2,5-trimethyl-1,3-dioxan-5-yl)methanol

• ChemBase ID: 139536
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CC1(OCC(CO1)(C)CO)C
• Canonical SMILES: OCC1(C)COC(OC1)(C)C
• InChI: InChI=1S/C8H16O3/c1-7(2)10-5-8(3,4-9)6-11-7/h9H,4-6H2,1-3H3
• InChIKey: MBENEXSAQJBPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,5-trimethyl-1,3-dioxan-5-yl)methanol
• IUPAC Traditional name: (2,2,5-trimethyl-1,3-dioxan-5-yl)methanol
• Synonyms: (2,2,5-Trimethyl-[1,3]dioxan-5-yl)methanol; 2,2,5-Trimethyl-1,3-dioxane-5-methanol; 5-Hydroxymethyl-2,2,5-trimethyl-1,3-dioxane; (2,2,5-三甲基-[1,3]二噁烷-5-基)甲醇; 2,2,5-三甲基-1,3-二噁烷-5-甲醇; 5-羟甲基-2,2,5-三甲基-1,3-二噁烷

Database IDs

• CAS Number: 3663-46-5
• MDL Number: MFCD05664353
• PubChem SID: 162233784; 24881740
• PubChem CID: 373709

CALCULATED PROPERTIES

• Acid pKa: 14.977298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24460927
• LogD (pH = 7.4): 0.24460925
• Log P: 0.24460927
• Molar Refractivity: 42.16 cm^3
• Polarizability: 16.766838 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75 °C/0.4 mmHg(lit.)
• Flash Point: 101 °C; 213.8 °F
• Density: 1.062 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4520(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H16O3

DETAILS

Sigma Aldrich - 598100

Packaging
1, 5 g in glass bottle