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2-Cyclohexen-1-ol,3,5,5-trimethyl-

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Name

2-Cyclohexen-1-ol,3,5,5-trimethyl-

EINECS 207-433-6
CAS No. 470-99-5 Density 0.915 g/cm3
PSA 20.23000 LogP 2.11360
Solubility N/A Melting Point N/A
Formula C9H16O Boiling Point 188.9 °C at 760 mmHg
Molecular Weight 140.225 Flash Point 77.9 °C
Transport Information N/A Appearance clear colorless liquid
Safety 23-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 470-99-5 (3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-OL) Hazard Symbols N/A
Synonyms

3,5,5-Trimethylcyclohex-2-enol;1,5,5-Trimethylcyclohex-1-en-3-ol;3,5,5-Trimethyl-2-cyclohexen-1-ol;

Article Data 53

2-Cyclohexen-1-ol,3,5,5-trimethyl- 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

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