(1S)-1-phenyldecan-1-ol

• ChemBase ID: 138268
• Molecular Formular: C16H26O
• Molecular Mass: 234.37704
• Monoisotopic Mass: 234.19836545
• SMILES: CCCCCCCCC[C@@H](c1ccccc1)O
• Canonical SMILES: CCCCCCCCC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C16H26O/c1-2-3-4-5-6-7-11-14-16(17)15-12-9-8-10-13-15/h8-10,12-13,16-17H,2-7,11,14H2,1H3/t16-/m0/s1
• InChIKey: MRZGGLIGGZHSBZ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-phenyldecan-1-ol
• IUPAC Traditional name: (1S)-1-phenyldecan-1-ol
• Synonyms: (S)-(-)-1-Phenyl-1-decanol; (S)-(-)-1-苯基-1-癸醇

Database IDs

• CAS Number: 112419-76-8
• MDL Number: MFCD00134136
• PubChem SID: 162232525; 24859983
• PubChem CID: 14027375

CALCULATED PROPERTIES

• Acid pKa: 14.485025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.256974
• LogD (pH = 7.4): 5.256974
• Log P: 5.256974
• Molar Refractivity: 74.0237 cm^3
• Polarizability: 29.413153 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 128 °C/0.35 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.922 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.497(lit.)
• Optical Rotation: [α]20/D -14.4°, neat

Safety Information

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

Product Information

• Purity: 95%
• Linear Formula: CH3(CH2)8CH(C6H5)OH