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