(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

• ChemBase ID: 128976
• Molecular Formular: C20H40O
• Molecular Mass: 296.531
• Monoisotopic Mass: 296.3079159
• SMILES: C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C
• Canonical SMILES: OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C
• InChI: InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
• InChIKey: BOTWFXYSPFMFNR-PYDDKJGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
• IUPAC Traditional name: phytol
• Synonyms: Phytol; 2-Phyten-1-ol; Phytol

Database IDs

• CAS Number: 7541-49-3; 150-86-7
• PubChem SID: 162223278
• PubChem CID: 5280435
• CHEBI ID: 17327
• Chemspider ID: 4444094
• Wikipedia Title: Phytol

CALCULATED PROPERTIES

• Acid pKa: 16.33003
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.0385504
• LogD (pH = 7.4): 7.0385504
• Log P: 7.0385504
• Molar Refractivity: 96.2373 cm^3
• Polarizability: 38.01528 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil
• Boiling Point: 203 - 204°C (10 mmHg)
• Density: 0.850 g cm^-3