(3R)-nonane-1,3-diol

• ChemBase ID: 147862
• Molecular Formular: C9H20O2
• Molecular Mass: 160.2539
• Monoisotopic Mass: 160.14632988
• SMILES: CCCCCC[C@H](CCO)O
• Canonical SMILES: CCCCCC[C@H](CCO)O
• InChI: InChI=1S/C9H20O2/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3/t9-/m1/s1
• InChIKey: CGNJFUJNEYIYRZ-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-nonane-1,3-diol
• IUPAC Traditional name: (3R)-nonane-1,3-diol
• Synonyms: (R)-(-)-1,3-Nonanediol; (R)-(-)-1,3-壬二醇

Database IDs

• CAS Number: 121541-65-9
• MDL Number: MFCD03701511
• PubChem SID: 162242044; 24878374
• PubChem CID: 2734577

CALCULATED PROPERTIES

• Acid pKa: 15.109128
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5686527
• LogD (pH = 7.4): 1.5686527
• Log P: 1.5686527
• Molar Refractivity: 46.7658 cm^3
• Polarizability: 18.543177 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 271-272 °C(lit.)
• Density: >0.929 g/mL at 25 °C(lit.)
• Refractive Index: n20/D >1.4510(lit.)

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)5CHOH(CH2)2OH

DETAILS

Sigma Aldrich - 538981

Packaging
5 g in glass bottle