(6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene

• ChemBase ID: 156878
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC(=CCC/C(=C/CCC(=C)C=C)/C)C
• Canonical SMILES: C=CC(=C)CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+
• InChIKey: JSNRRGGBADWTMC-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
• IUPAC Traditional name: β-farnesene
• Synonyms: trans-7,11-Dimethyl-3-methylene-1,6,10-dodecatriene; trans-β-Farnesene; (E)-BETA-FARNESENE; 反式-7,11-二甲基-3-亚甲基-1,6,10-十二碳三烯; 反式-β-金合欢烯; (E)-7,11-二甲基-3-亚甲基-1,6,10-十二碳三烯

Database IDs

• CAS Number: 18794-84-8
• EC Number: 242-582-0
• MDL Number: MFCD00065433
• PubChem SID: 24886576; 162251015
• PubChem CID: 5281517

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1968145
• LogD (pH = 7.4): 5.1968145
• Log P: 5.1968145
• Molar Refractivity: 72.1816 cm^3
• Polarizability: 27.544151 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (GC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C15H24