CAS No.1335-46-2,METHYLIONONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1335-46-2
Name:	METHYLIONONE

Formula:	C₁₄H₂₂O
Molecular Weight:	206.32
Synonyms:	6-Methylionone;
EINECS:	215-635-0
Density:	0.928 g/cm3
Boiling Point:	285.1ºC at 760 mmHg
Flash Point:	122ºC
Solubility:	20mg/L(25 oC)
Appearance:	Colourless to pale yellow liquid
PSA:	17.07000
LogP:	3.90420

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Specification

The Ionone, methyl-, with CAS registry number 1335-46-2, has the systematic name of (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one. Besides this, it is also called Methylionone. And the chemical formula of this chemical is C₁₄H₂₂O. What's more, its EINECS is 215-635-0.

Physical properties of Ionone, methyl-: (1)ACD/LogP: 4.39; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 17.07 Å²; (7)Index of Refraction: 1.509; (8)Molar Refractivity: 66.34 cm³; (9)Molar Volume: 222.1 cm³; (10)Polarizability: 26.29×10^-24cm³; (11)Surface Tension: 32.9 dyne/cm; (12)Density: 0.928 g/cm³; (13)Flash Point: 122 °C; (14)Enthalpy of Vaporization: 52.41 kJ/mol; (15)Boiling Point: 285.1 °C at 760 mmHg; (16)Vapour Pressure: 0.00286 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(\C=C\C1C(=C/CCC1(C)C)\C)CC
(2)InChI: InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+
(3)InChIKey: VPKMGDRERYMTJX-CMDGGOBGBY
(4)Std. InChI: InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+
(5)Std. InChIKey: VPKMGDRERYMTJX-CMDGGOBGSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 22, Pg. 1513, 1980.