(4R)-4-hexyl-2,2-dimethyl-1,3-dioxane

• ChemBase ID: 136867
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: CCCCCC[C@@H]1CCOC(O1)(C)C
• Canonical SMILES: CCCCCC[C@@H]1CCOC(O1)(C)C
• InChI: InChI=1S/C12H24O2/c1-4-5-6-7-8-11-9-10-13-12(2,3)14-11/h11H,4-10H2,1-3H3/t11-/m1/s1
• InChIKey: NTQWEWCCBORJBD-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-hexyl-2,2-dimethyl-1,3-dioxane
• IUPAC Traditional name: (4R)-4-hexyl-2,2-dimethyl-1,3-dioxane
• Synonyms: (R)-(+)-4-Hexyl-2,2-dimethyl-1,3-dioxane; (R)-(+)-4-己基-2,2-二乙基-1,3-二氧

Database IDs

• CAS Number: 139008-44-9
• PubChem SID: 162231134; 24878416
• PubChem CID: 2734579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2710774
• LogD (pH = 7.4): 3.2710774
• Log P: 3.2710774
• Molar Refractivity: 58.9728 cm^3
• Polarizability: 23.48624 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 234-235 °C(lit.)
• Density: 0.893 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H24O2