CAS No.470-99-5,3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-OL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	470-99-5
Name:	3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-OL
Article Data:	53

Formula:	C₉H₁₆O
Molecular Weight:	140.225
Synonyms:	3,5,5-Trimethylcyclohex-2-enol;1,5,5-Trimethylcyclohex-1-en-3-ol;3,5,5-Trimethyl-2-cyclohexen-1-ol;
EINECS:	207-433-6
Density:	0.915 g/cm³
Boiling Point:	188.9 °C at 760 mmHg
Flash Point:	77.9 °C
Appearance:	clear colorless liquid
Safety:	23-24/25
PSA:	20.23000
LogP:	2.11360

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Specification

The 2-Cyclohexen-1-ol, 3, 5, 5-trimethyl-, with the CAS registry number 470-99-5, is also known as 3, 5, 5-Trimethylcyclohex-2-en-1-ol. Its EINECS registry number is 207-433-6. This chemical's molecular formula is C₉H₁₆O and molecular weight is 140.22. What's more, its IUPAC name is 3, 5, 5-Trimethylcyclohex-2-en-1-ol. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from strong oxidant, acid chloride and anhydride. Besides, the vapour of this chemical can not be breathed. And you should avoid contacting with skin and eyes.

Physical properties about 2-Cyclohexen-1-ol, 3, 5, 5-trimethyl- are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 56.27; (6)ACD/BCF (pH 7.4): 56.27; (7)ACD/KOC (pH 5.5): 622.93; (8)ACD/KOC (pH 7.4): 622.93; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 42.88 cm³; (15)Molar Volume: 153.1 cm³; (16)Polarizability: 17×10^-24 cm³; (17)Surface Tension: 29.2 dyne/cm; (18)Density: 0.915 g/cm³; (19)Flash Point: 77.9 °C; (20)Enthalpy of Vaporization: 49.47 kJ/mol; (21)Boiling Point: 188.9 °C at 760 mmHg; (22)Vapour Pressure: 0.161 mmHg at 25 °C.

Preparation of 2-Cyclohexen-1-ol, 3, 5, 5-trimethyl-: this chemical is prepared by 3, 5, 5-Trimethyl-cyclohex-2-enone. The reaction needs reagent LiAlH₄ and solvent Tetrahydrofuran. This reaction needs two steps, the reaction conditions are 1) 0 °C to r.t.; 2) reflux, overnight. The yield is about 92 %.

The 2-Cyclohexen-1-ol,3,5,5-trimethyl-can be obtained by 3,5,5-Trimethyl-cyclohex-2-enone.

Uses of 2-Cyclohexen-1-ol, 3, 5, 5-trimethyl-: it is used to produce other chemicals. For example, it is used to produce 3, 5, 5, 3',5', 5'-Hexamethyl-bicyclohexyl-2, 2'-diene. This reaction needs reagents ZnI₂, and NaCNBH₃. Meanwhile, it needs solvent 1, 2-Dichloro-ethane. The reaction time is 1 hours with reaction temperature of 22 °C. The yield is about 80 %.

2-Cyclohexen-1-ol,3,5,5-trimethyl- can be used to produce 3,5,5,3',5',5'-Hexamethyl-bicyclohexyl-2,2'-diene.

You can still convert the following datas into molecular structure:
(1) SMILES: OC1\C=C(/CC(C)(C)C1)C
(2) InChI: InChI=1/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3
(3) InChIKey: LDRWAWZXDDBHTG-UHFFFAOYAZ