CAS No.13215-88-8,Tabanone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13215-88-8
Name:	Tabanone
Article Data:	5

Formula:	C₁₃H₁₈O
Molecular Weight:	190.285
Synonyms:	2-Cyclohexen-1-one,4-(2-butenylidene)-3,5,5-trimethyl- (7CI,8CI,9CI);Megastigmatrienone;4-(But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one;
EINECS:	236-187-2
Density:	0.968 g/cm³
Boiling Point:	289.203 °C at 760 mmHg
Flash Point:	124.784 °C
Solubility:	361mg/L at 20℃
PSA:	17.07000
LogP:	3.43420

Synthetic route

: 127-51-5
3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)-but-3-en-2-one

: 13215-88-8
4-(But-2-enylidene)-3,5,5-trimethylcyclohex-2-enone

Conditions

Conditions	Yield
Stage #1: 3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)-but-3-en-2-one With tert.-butylhydroperoxide; bis(acetylacetonate)oxovanadium In acetone at 30 - 35℃; for 4h; Stage #2: With potassium borohydride In ethanol at 25℃;	52.7%

: 896107-70-3
9-hydroxymegastigma-4,7-dien-3-one

A: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

B: 20547-99-3
2,6,6-trimethyl-1,4-cyclohexanedione

C: 1125-21-9
2,6,6-trimethyl-2-cyclohexene-1,4-dione

D: 13215-88-8
4-(But-2-enylidene)-3,5,5-trimethylcyclohex-2-enone

E: megastigmatrienone

Conditions

Conditions	Yield
In water Heating; pH=1;

...Expand

: 3,4-Dehydro-3-phenylthio-β-ionol

: 13215-88-8
4-(But-2-enylidene)-3,5,5-trimethylcyclohex-2-enone

Conditions

Conditions	Yield
With hydrogenchloride for 0.5h; Ambient temperature; Yield given;

: 149457-34-1
6-Bromo-8-but-3-enyl-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-7-ene

A: 13215-88-8
4-(But-2-enylidene)-3,5,5-trimethylcyclohex-2-enone

B: 38818-55-2
4-<(E)-Buta-1,3-dienyl>-3,5,5-trimethylcyclohex-2-enone

C: 4-(But-3-enylidene)-3,5,5-trimethylcyclohex-2-enone

Conditions

Conditions	Yield
With hydrogenchloride; 1,8-diazabicyclo[5.4.0]undec-7-ene 1.) toluene, reflux, 5 h, 2.) THF, 25 deg C, 5 h; Yield given. Multistep reaction. Yields of byproduct given;

...Expand

: 14203-64-6
7,9,9-trimethyl-1,4-dioxa-spiro[4.5]dec-6-en-8-one

: 13215-88-8
4-(But-2-enylidene)-3,5,5-trimethylcyclohex-2-enone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 80 percent / Li / tetrahydrofuran / 1.) 10-15 deg C, 2.) r.t., 1 h 2: 80 percent / PBr3, pyridine / toluene / 1 h / -10 °C 3: 1.) DBU, 2.) 1 M aq. HCl / 1.) toluene, reflux, 5 h, 2.) THF, 25 deg C, 5 h View Scheme

: 149457-31-8
8-(But-3-enyl)-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol

: 13215-88-8
4-(But-2-enylidene)-3,5,5-trimethylcyclohex-2-enone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 80 percent / PBr3, pyridine / toluene / 1 h / -10 °C 2: 1.) DBU, 2.) 1 M aq. HCl / 1.) toluene, reflux, 5 h, 2.) THF, 25 deg C, 5 h View Scheme

: 14398-35-7
(3E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one

: 13215-88-8
4-(But-2-enylidene)-3,5,5-trimethylcyclohex-2-enone

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: CH3COOH / ethanol / 2 h / 40 °C 2: 2.) DBU / 1.) CH2Cl2, -30 deg C, 15 min, 2.) 0 deg C to r.t., 1 h 3: CH2O / tetrahydrofuran; H2O / 1 h / Ambient temperature 4: NaBH4 / methanol / 0.5 h / 0 °C 5: 2 N HCl / 0.5 h / Ambient temperature View Scheme

: (E)-4-(2,6,6-Trimethyl-4-phenylsulfanyl-cyclohexa-1,3-dienyl)-but-3-en-2-one

: 13215-88-8
4-(But-2-enylidene)-3,5,5-trimethylcyclohex-2-enone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NaBH4 / methanol / 0.5 h / 0 °C 2: 2 N HCl / 0.5 h / Ambient temperature View Scheme

: N'-[(E)-1-Methyl-3-(2,6,6-trimethyl-cyclohexa-1,3-dienyl)-prop-2-en-(E)-ylidene]-hydrazinecarboxylic acid ethyl ester

: 13215-88-8
4-(But-2-enylidene)-3,5,5-trimethylcyclohex-2-enone

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 2.) DBU / 1.) CH2Cl2, -30 deg C, 15 min, 2.) 0 deg C to r.t., 1 h 2: CH2O / tetrahydrofuran; H2O / 1 h / Ambient temperature 3: NaBH4 / methanol / 0.5 h / 0 °C 4: 2 N HCl / 0.5 h / Ambient temperature View Scheme

: N'-[(E)-1-Methyl-3-(2,6,6-trimethyl-4-phenylsulfanyl-cyclohexa-1,3-dienyl)-prop-2-en-(E)-ylidene]-hydrazinecarboxylic acid ethyl ester

: 13215-88-8
4-(But-2-enylidene)-3,5,5-trimethylcyclohex-2-enone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: CH2O / tetrahydrofuran; H2O / 1 h / Ambient temperature 2: NaBH4 / methanol / 0.5 h / 0 °C 3: 2 N HCl / 0.5 h / Ambient temperature View Scheme

Raw Materials

14203-64-6

14398-35-7

Downstream Products

16825-04-0

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Specification

The Tabanone is an organic compound with the formula C₁₃H₁₈O. The IUPAC name of this chemical is (4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one. With the CAS registry number 13215-88-8, it is also named as 2-Cyclohexen-1-one, 4-(2-buten-1-ylidene)-3,5,5-trimethyl-.

Physical properties about Tabanone are: (1)ACD/LogP: 3.38; (2)ACD/LogD (pH 5.5): 3.38; (3)ACD/LogD (pH 7.4): 3.38; (4)ACD/BCF (pH 5.5): 218.47; (5)ACD/BCF (pH 7.4): 218.47; (6)ACD/KOC (pH 5.5): 1644.92; (7)ACD/KOC (pH 7.4): 1644.92; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 17.07 Å²; (11)Index of Refraction: 1.539; (12)Molar Refractivity: 61.63 cm³; (13)Molar Volume: 196.4 cm³; (14)Polarizability: 24.43×10^-24cm³; (15)Surface Tension: 35 dyne/cm; (16)Density: 0.968 g/cm³; (17)Flash Point: 124.8 °C; (18)Enthalpy of Vaporization: 52.85 kJ/mol; (19)Boiling Point: 289.2 °C at 760 mmHg; (20)Vapour Pressure: 0.00223 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/C=C(\C(=C/C=C/C)C(C)(C)C1)C
(2)InChI: InChI=1/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5+,12-7+
(3)InChIKey: CBQXHTWJSZXYSK-DVIJZSFDBP
(4)Std. InChI: InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5+,12-7+
(5)Std. InChIKey: CBQXHTWJSZXYSK-DVIJZSFDSA-N