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CAS No.: | 1123-34-8 |
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Name: | 1-ALLYLCYCLOHEXANOL |
Article Data: | 153 |
Molecular Structure: | |
Formula: | C9H16O |
Molecular Weight: | 140.225 |
Synonyms: | Cyclohexanol,1-(2-propenyl)- (9CI);Cyclohexanol, 1-allyl- (6CI,7CI,8CI);1-(1-Hydroxycyclohexyl)-2-propene;1-Allyl-1-cyclohexanol;1-Allylcyclohexanol; |
Density: | 0.928 g/cm3 |
Melting Point: | 354 °C |
Boiling Point: | 190.6 °C at 760 mmHg |
Flash Point: | 76.6 °C |
Hazard Symbols: | R36/37/38:; |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 20.23000 |
LogP: | 2.25770 |
The Cyclohexanol,1-(2-propen-1-yl)-, with the CAS registry number 1123-34-8, is also known as 1-Allyl-1-cyclohexanol and Cyclohexanol,1-(2-propenyl)- (9CI). This chemical's molecular formula is C9H16O and molecular weight is 140.2227. What's more, its IUPAC name is 1-Prop-2-enylcyclohexan-1-ol.
Physical properties about Cyclohexanol,1-(2-propen-1-yl)- are: (1) ACD/LogP: 2.54; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.54; (4) ACD/LogD (pH 7.4): 2.54; (5) ACD/BCF (pH 5.5): 50.35; (6) ACD/BCF (pH 7.4): 50.35; (7) ACD/KOC (pH 5.5): 575.29; (8) ACD/KOC (pH 7.4): 575.29; (9) #H bond acceptors: 1; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 9.23 Å2; (13) Index of Refraction: 1.479; (14) Molar Refractivity: 42.85 cm3; (15) Molar Volume: 151 cm3; (16) Polarizability: 16.98×10-24 cm3; (17) Surface Tension: 33.8 dyne/cm; (18) Density: 0.928 g/cm3; (19) Flash Point: 76.6 °C; (20) Enthalpy of Vaporization: 49.67 kJ/mol; (21) Boiling Point: 190.6 °C at 760 mmHg; (22) Vapour Pressure: 0.145 mmHg at 25 °C.
Preparation of Cyclohexanol,1-(2-propen-1-yl)-: this chemical is prepared by Cyclohexanone and 3-Iodo-propene. This reaction needs reagent CrCl2 and solvent tetrahydrofuran. The reaction time is 3 hours. The yield is 74 %. And the reaction equation is as followed:
Use of Cyclohexanol,1-(2-propen-1-yl)-: it is used to produce other chemicals. For example, it is used to produce 1-Oxa-spiro[5.5]undecan-2-ol. The reaction occurs with reagent H2 and solvent CH2Cl2 at temperature of 20 °C. The reaction time is 15 hours. The yield is 42 %. And the reaction equation is as followed:
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: OC1(C/C=C)CCCCC1
(2) InChI: InChI=1/C9H16O/c1-2-6-9(10)7-4-3-5-8-9/h2,10H,1,3-8H2
(3) InChIKey: ZSLKGUQYEQVKQE-UHFFFAOYAA
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 100mg/kg (100mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04164, |