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Basic Information
CAS No.: 3879-60-5
Name: (E,Z)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
Article Data: 7
Molecular Structure:
Molecular Structure of 3879-60-5 ((E,Z)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol)
Formula: C15H26O
Molecular Weight: 222.371
Synonyms: (2E,6Z)-3,7,11-Trimethyldodeca-2,6,10-trien-1-ol;trans,cis-Farnesol;FEMA No. 2478, (2E,6Z)-;Farnesol, (2E,6Z)-;
Density: 0.875 g/cm3
Boiling Point: 283.4 °C at 760 mmHg
Flash Point: 112.5 °C
PSA: 20.23000
LogP: 4.39790
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Specification

The 2,6,10-Dodecatrien-1-ol,3,7,11-trimethyl-, (2E,6Z)-, with the CAS registry number 3879-60-5, is also known as trans,cis-Farnesol. Its EINECS number is 252-065-1. This chemical's molecular formula is C15H26O and molecular weight is 222.37. What's more, its systematic name is (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol.

Physical properties of 2,6,10-Dodecatrien-1-ol,3,7,11-trimethyl-, (2E,6Z)- are: (1)ACD/LogP: 5.31; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.31; (4)ACD/LogD (pH 7.4): 5.31; (5)ACD/BCF (pH 5.5): 6436.35; (6)ACD/BCF (pH 7.4): 6436.35; (7)ACD/KOC (pH 5.5): 18527.47; (8)ACD/KOC (pH 7.4): 18527.47; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 72.77 cm3; (15)Molar Volume: 253.8 cm3; (16)Polarizability: 28.85×10-24cm3; (17)Surface Tension: 30.3 dyne/cm; (18)Density: 0.875 g/cm3; (19)Flash Point: 112.5 °C ; (20)Enthalpy of Vaporization: 60.62 kJ/mol; (21)Boiling Point: 283.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00037 mmHg at 25°C.

Preparation: this chemical can be prepared by 3,7,11-trimethyl-4-(phenylthio)dodeca-2E,6Z,10-trien-1-ol at the temperature of -70 °C. This reaction will need reagents Na, NH3, dibenzo-18-crown-6 and solvent diethyl ether with the reaction time of 1 hour. The yield is about 80%.

2,6,10-Dodecatrien-1-ol,3,7,11-trimethyl-, (2E,6Z)- can be prepared by 3,7,11-trimethyl-4-(phenylthio)dodeca-2E,6Z,10-trien-1-ol at the temperature of -70 °C

Uses of 2,6,10-Dodecatrien-1-ol,3,7,11-trimethyl-, (2E,6Z)-: it can be used to produce 1-chloro-3,7,11-trimethyldodeca-2(E),6(Z),10-triene at the temperature of -30 - 20 °C. It will need reagents NCS, Me2S and solvent CH2Cl2. The yield is about 86%.

2,6,10-Dodecatrien-1-ol,3,7,11-trimethyl-, (2E,6Z)- can be used to produce 1-chloro-3,7,11-trimethyldodeca-2(E),6(Z),10-triene at the temperature of -30 - 20 °C

You can still convert the following datas into molecular structure:
(1)SMILES: OC/C=C(/CC\C=C(/CC\C=C(/C)C)C)C
(2)Std. InChI: InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+
(3)Std. InChIKey: CRDAMVZIKSXKFV-GNESMGCMSA-N