(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene

• ChemBase ID: 176716
• Molecular Formular: C40H64
• Molecular Mass: 544.93616
• Monoisotopic Mass: 544.50080205
• SMILES: C(=C\C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C
• Canonical SMILES: C/C(=C\C=C\C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
• InChIKey: YVLPJIGOMTXXLP-KEKOKYSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
• IUPAC Traditional name: phytoene
• Synonyms: 7,7',8,8',11,11',12,12'-Octahydro-ψ,ψ-carotene; 2,6,10,14,19,23,27,31-octamethyl-2,6,10,14,16,18,22,26,30-dotriacontanonaene; all-trans-7,7',8,8',11,11',12,12'-Octahydro-lycopene; (all-E)-Phytoene; all-trans-Phytoene; trans-Phytoene (Technical grade)(Contain ~30% Cis isomer)

Database IDs

• CAS Number: 540-04-5
• PubChem SID: 164232626
• PubChem CID: 5280784

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.3795185
• LogD (pH = 7.4): 13.3795185
• Log P: 13.3795185
• Molar Refractivity: 193.3396 cm^3
• Polarizability: 72.57547 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P398810

Intermediate in the biosynthesis of carotenoids.

REFERENCES

• Umeno, D. & Arnold, F.; J. Bacteriol. 186, 1531 (2004).