(6E,10E)-12-chloro-2,6,10-trimethyldodeca-2,6,10-triene

• ChemBase ID: 147887
• Molecular Formular: C15H25Cl
• Molecular Mass: 240.812
• Monoisotopic Mass: 240.16447848
• SMILES: CC(=CCC/C(=C/CC/C(=C/CCl)/C)/C)C
• Canonical SMILES: ClC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C15H25Cl/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
• InChIKey: BJVUJIDTICYHLL-YFVJMOTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E,10E)-12-chloro-2,6,10-trimethyldodeca-2,6,10-triene
• IUPAC Traditional name: (6E,10E)-12-chloro-2,6,10-trimethyldodeca-2,6,10-triene
• Synonyms: trans,trans-1-Chloro-3,7,11-trimethyl-2,6,10-dodecatriene; trans,trans-Farnesyl chloride; 反,反-1-氯-3,7,11-三甲基-2,6,10-十二碳三烯; 反,反-氯化法呢酯

Database IDs

• CAS Number: 67023-84-1
• MDL Number: MFCD00192172
• PubChem SID: 162242068; 24864794
• PubChem CID: 6003397

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5166893
• LogD (pH = 7.4): 5.5166893
• Log P: 5.5166893
• Molar Refractivity: 78.0357 cm^3
• Polarizability: 29.489273 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 59-60 °C/2.4 mmHg(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 0.916 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Safety Statements: 26-27-36/37/39
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: (CH3)2C=CH[CH2CH2C(CH3)=CH]2CH2Cl

DETAILS

Sigma Aldrich - 399205

Packaging
1, 5 g in glass bottle