1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene

• ChemBase ID: 152371
• Molecular Formular: C16H28O
• Molecular Mass: 236.39292
• Monoisotopic Mass: 236.21401552
• SMILES: CC(=CCC/C(=C/CC/C(=C/COC)/C)/C)C
• Canonical SMILES: COC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C16H28O/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17-5/h8,10,12H,6-7,9,11,13H2,1-5H3
• InChIKey: HZDZRGKULMGCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene
• IUPAC Traditional name: 1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene
• Synonyms: Farnesyl methyl ether; 法呢基甲基醚

Database IDs

• CAS Number: 15130-76-4
• EC Number: 239-193-3
• MDL Number: MFCD00042862
• Beilstein Number: 2042596
• PubChem SID: 162246516; 24869921
• PubChem CID: 5365855

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.805224
• LogD (pH = 7.4): 4.805224
• Log P: 4.805224
• Molar Refractivity: 79.7359 cm^3
• Polarizability: 30.240246 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Grade: technical
• Empirical Formula (Hill Notation): C16H28O