CAS No.502-61-4,FARNESENE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	502-61-4
Name:	FARNESENE
Article Data:	20

Formula:	C₁₅H₂₄
Molecular Weight:	204.356
Synonyms:	1,3,6,10-Dodecatetraene,3,7,11-trimethyl-, (E,E)- (8CI);Farnesene (6CI);(3E,6E)-a-Farnesene;(E,E)-a-Farnesene;trans,trans-a-Farnesene;trans-2,6,10-Trimethyl-2,6,9,11-dodecatetraene;trans-3,7,11-Trimethyl-1,3,6,10-dodecatetraene;trans-a-Farnesene;a-Farnesene;(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene;2,6,10-Trimethyl-2,6,9,11-dodecatetraene;
EINECS:	207-948-6
Density:	0.812 g/cm³
Melting Point:	<25 °C
Boiling Point:	279.6 °C at 760 mmHg
Flash Point:	113.2 °C
Appearance:	Colourless to pale green-yellow liquid; fruity aroma
PSA:	0.00000
LogP:	5.20150

Synthetic route

: 94987-60-7
(2'E)-2-(3',7'-dimethylocta-2',6'-dienyl)-3-methyl-2,5-dihydrothiophen 1,1-dioxide

: 502-61-4
(E,E)-alpha-farnesene

Conditions

Conditions	Yield
In xylene for 0.0833333h; Heating;	93%
In xylene Heating;	83%
With pyridine at 150℃; for 3h; Inert atmosphere;	80%
Multi-step reaction with 4 steps 1: 1.) H2O, NBS, 2.) K2CO3 / 1.) THF, 0 deg C, 1 h, 2.) MeOH 2: 73 percent / periodic acid / tetrahydrofuran / 0.03 h / Ambient temperature 3: 78.3 percent / xylene / 0.08 h / Heating 4: 1.) n-BuLi / 1.) THF, pentane, RT, 2.) THF, pentane, -78 deg C, 15 min View Scheme
Multi-step reaction with 4 steps 1: 1.) H2O, NBS, 2.) K2CO3 / 1.) THF, 0 deg C, 1 h, 2.) MeOH 2: 92 percent / xylene / 0.08 h / Heating 3: 42 percent / periodic acid / tetrahydrofuran / 0.03 h / Ambient temperature 4: 1.) n-BuLi / 1.) THF, pentane, RT, 2.) THF, pentane, -78 deg C, 15 min View Scheme

: 40716-66-3
(E)-3,7,11-trimethyl-1,6,10-dodecatrien-3-ol

A: 18794-84-8
(E)-β-farnesene

B: 26560-14-5
(3Z,6E)-α-farnesene

C: 502-61-4
(E,E)-alpha-farnesene

Conditions

Conditions	Yield
With pyridine In dimethyl sulfoxide at 160℃; for 0.0833333h;	A 29% B 36% C 17%
With trichlorophosphate In dimethyl sulfoxide at 160℃; for 0.0833333h;	A 29% B 36% C 17%
With pyridine; trichlorophosphate In dimethyl sulfoxide at 160℃; for 0.0833333h;	A 29% B 36% C 17%
With pyridine; trichlorophosphate

...Expand

: 18794-84-8
(E)-β-farnesene

: 502-61-4
(E,E)-alpha-farnesene

Conditions

Conditions	Yield
rhodium(II) chloride In ethanol

: 18794-84-8
(E)-β-farnesene

A: 502-61-4
(E,E)-alpha-farnesene

B: 26560-15-6
trans(C10)allofarnesene

Conditions

Conditions	Yield
rhodium(II) chloride In ethanol

: 106-28-5
Farnesol

A: 18794-84-8
(E)-β-farnesene

B: 502-61-4
(E,E)-alpha-farnesene

C: 495-62-5, 5957-36-8, 13062-00-5, 53585-13-0, 90458-95-0
(Z)-γ-bisabolene

D: 4891-79-6
β-bisabolene

Conditions

Conditions	Yield
With potassium hydrogensulfate

...Expand

: 40716-66-3
(E)-3,7,11-trimethyl-1,6,10-dodecatrien-3-ol

A: 18794-84-8
(E)-β-farnesene

B: 502-61-4
(E,E)-alpha-farnesene

Conditions

Conditions	Yield
With dimethyl sulfoxide Heating;

: 57078-00-9
(3E,6E)-3,7,11-trimethyl-dodeca-3,6,10-triene-1,2-diol

: 502-61-4
(E,E)-alpha-farnesene

Conditions

Conditions	Yield
(i) PBr3, CuBr, Et2O, (ii) Zn; Multistep reaction;
(i) CuBr, PBr3, (ii) Zn; Multistep reaction;

: 63023-44-9
phosphoric acid diphenyl ester (2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienyl ester

: 502-61-4
(E,E)-alpha-farnesene

Conditions

Conditions	Yield
In diethyl ether

: 31180-97-9
(2Ξ,5Z)-2,6,10-trimethyl-undeca-2,5,9-trienal

: 19493-09-5
Methylenetriphenylphosphorane

: 502-61-4
(E,E)-alpha-farnesene

Conditions

Conditions	Yield
In dimethyl sulfoxide at 40℃; for 3h;

: 689-97-4
3-buten-1-yne

: 75-24-1
trimethylaluminum

: 5389-87-7
1-chloro-3,7-dimethylocta-2,6-diene

: 502-61-4
(E,E)-alpha-farnesene

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0); zirconocene dichloride 1.) 1,2-dichloroethane, xylene, room temperature, 12 h, 2.) THF, room temperature, 3 h; Yield given. Multistep reaction;

...Expand

Raw Materials

Downstream Products

626-96-0

110-93-0

3891-98-3

67-64-1

28977-59-5

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Specification

The 1,3,6,10-Dodecatetraene,3,7,11-trimethyl-, (3E,6E)-, with the CAS registry number 502-61-4 and EINECS registry number 207-948-6, has the systematic name and IUPAC name of (3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene. It belongs to the following product categories: Alphabetical Listings; E-F;Flavors and Fragrances. And the molecular formula of the chemical is C₁₅H₂₄.

The characteristics of 1,3,6,10-Dodecatetraene,3,7,11-trimethyl-, (3E,6E)- are as followings: (1)ACD/LogP: 6.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.73; (4)ACD/LogD (pH 7.4): 6.73; (5)ACD/BCF (pH 5.5): 77188.52; (6)ACD/BCF (pH 7.4): 77188.52; (7)ACD/KOC (pH 5.5): 109670.69; (8)ACD/KOC (pH 7.4): 109670.69; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 70.96 cm³; (15)Molar Volume: 251.4 cm³; (16)Polarizability: 28.13×10^-24cm³; (17)Surface Tension: 26 dyne/cm; (18)Density: 0.812 g/cm³; (19)Flash Point: 113.2 °C; (20)Enthalpy of Vaporization: 49.75 kJ/mol; (21)Boiling Point: 279.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00673 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C(=C/C/C=C(/CC/C=C(\C)C)C)(\C=C)C
(2)InChI: InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+
(3)InChIKey: CXENHBSYCFFKJS-VDQVFBMKBY