CAS No.471-05-6,zerumbone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	471-05-6
Name:	zerumbone
Article Data:	7

Formula:	C₁₅H₂₂O
Molecular Weight:	218.339
Synonyms:	2,6,10-Cycloundecatrien-1-one,2,6,9,9-tetramethyl-, (E,E,E)- (8CI);Zerumbone (6CI,7CI);(2E,6E,10E)-2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one;(E,E,E)-2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one;
Density:	0.888 g/cm³
Melting Point:	67-69℃
Boiling Point:	321.611 °C at 760 mmHg
Flash Point:	133.945 °C
Hazard Symbols:	Xi,N
Risk Codes:	43-50
Safety:	36/37-60-61
PSA:	17.07000
LogP:	4.21440

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Specification

The Zerumbone, with the CAS registry number 471-05-6, is also known as (E,E,E)-2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one. This chemical's molecular formula is C₁₅H₂₂O and molecular weight is 218.33. What's more, its systematic name is (2E,6E,10E)-2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one.

Physical properties of Zerumbone are: (1)ACD/LogP: 4.168; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.17; (4)ACD/LogD (pH 7.4): 4.17; (5)ACD/BCF (pH 5.5): 865.94; (6)ACD/BCF (pH 7.4): 865.94; (7)ACD/KOC (pH 5.5): 4408.14; (8)ACD/KOC (pH 7.4): 4408.14; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 68.4 cm³; (15)Molar Volume: 245.906 cm³; (16)Polarizability: 27.116×10^-24cm³; (17)Surface Tension: 26.5 dyne/cm; (18)Density: 0.888 g/cm³; (19)Flash Point: 133.945 °C; (20)Enthalpy of Vaporization: 56.339 kJ/mol; (21)Boiling Point: 321.611 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by zerumbol. This reaction will need reagent MnO₂. The yield is about 80%.

Zerumbone can be prepared by zerumbol

Uses of Zerumbone: it can be used to produce (+-)-2,6,9,9-tetramethyl-cycloundeca-2t,6t,10t-trienol. It will need reagent LiAlH₄ and solvent tetrahydrofuran with the reaction time of 3 hours. The yield is about 100%.

Zerumbone can be used to produce (+-)-2,6,9,9-tetramethyl-cycloundeca-2t,6t,10t-trienol

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1\C=C\C(C)(C)C/C=C(/CC\C=C/1C)C
(2)Std. InChI: InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+
(3)Std. InChIKey: GIHNTRQPEMKFKO-SKTNYSRSSA-N