CAS No.25312-34-9,ALPHA-IONOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	25312-34-9
Name:	ALPHA-IONOL
Article Data:	32

Formula:	C₁₃H₂₂O
Molecular Weight:	194.317
Synonyms:	3-Buten-2-ol,4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- (8CI);(3E)-4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-ol;Latilure;a-Ionol;
EINECS:	246-815-7
Density:	0.941 g/cm³
Boiling Point:	265 °C at 760 mmHg
Flash Point:	96.2 °C
Safety:	23-24/25
PSA:	20.23000
LogP:	3.30590

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Specification

This chemical is called 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-, and its systematic name is (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol. With the molecular formula of C₁₃H₂₂O, its molecular weight is 194.31. The CAS registry number of this chemical is 25312-34-9. Avoid contacting with skin and eyes if you use this chemical.

Other characteristics of the 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)- can be summarised as followings: (1)ACD/LogP: 4.31; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 9.23 Å²; (7)Index of Refraction: 1.524; (8)Molar Refractivity: 63.17 cm³; (9)Molar Volume: 206.4 cm³; (10)Polarizability: 25.04×10^-24cm³; (11)Surface Tension: 34.9 dyne/cm; (12)Density: 0.941 g/cm³; (13)Flash Point: 96.2 °C; (14)Enthalpy of Vaporization: 58.4 kJ/mol; (15)Boiling Point: 265 °C at 760 mmHg; (16)Vapour Pressure: 0.0013 mmHg at 25°C.

Uses of this chemical: The 4-(2,6,6-trimethyl-cyclohex-2-enyl)-but-3-en-2-one could be obtained by the reactant of 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-. This reaction needs the reagent of (n-BuPPh₃)₂Cr₂O₇, and the solvent of CHCl₃. The yield is 90 %. This reaction should be taken for 2 hours with the heating.

You can still convert the following datas into molecular structure:
1.SMILES: OC(/C=C/C1C(=C/CCC1(C)C)\C)C
2.InChI: InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+
3.InChIKey: PWDOJWCZWKWKSE-BQYQJAHWBV

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)		Food and Chemical Toxicology. Vol. 26, Pg. 359, 1988.
rat	LDLo	oral	5gm/kg (5000mg/kg)		Food and Chemical Toxicology. Vol. 26, Pg. 359, 1988.