1,3,3-trimethyl-2-(3-methylocta-1,3,5-trien-1-yl)cyclohex-1-ene

• ChemBase ID: 126123
• Molecular Formular: C18H28
• Molecular Mass: 244.41492
• Monoisotopic Mass: 244.2191009
• SMILES: CC/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
• Canonical SMILES: CC/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
• InChI: InChI=1S/C18H28/c1-6-7-8-10-15(2)12-13-17-16(3)11-9-14-18(17,4)5/h7-8,10,12-13H,6,9,11,14H2,1-5H3
• InChIKey: KBOJMOXVQVJSGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethyl-2-(3-methylocta-1,3,5-trien-1-yl)cyclohex-1-ene
• IUPAC Traditional name: 1,3,3-trimethyl-2-(3-methylocta-1,3,5-trien-1-yl)cyclohex-1-ene
• Synonyms: Betacarotene; β-Carotene; Food Orange 5; 1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethylcyclohexene]; Beta-Carotene

Database IDs

• CAS Number: 7235-40-7
• PubChem SID: 162220464
• PubChem CID: 57495262; 573
• CHEBI ID: 17579
• ATC CODE: D02BB01; A11CA02
• CHEMBL: 1293
• Chemspider ID: 4444129
• Unique Ingredient Identifier: 01YAE03M7J
• Wikipedia Title: Beta-Carotene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.648856
• LogD (pH = 7.4): 5.648856
• Log P: 5.648856
• Molar Refractivity: 86.1491 cm^3
• Polarizability: 32.33295 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Dark orange crystals
• Melting Point: 180 - 182°C
• Boiling Point: 633 - 677°C (at 760 Torr)
• Flash Point: 103 °C
• Density: 0.94(6) g cm^-3
• Partition Coefficient: 14.764

Safety Information

• NFPA704:
  

  1

  0

  0