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Cyclohexanol,3,3,5-trimethyl-, (1R,5S)-rel-

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Name

Cyclohexanol,3,3,5-trimethyl-, (1R,5S)-rel-

EINECS 212-183-6
CAS No. 767-54-4 Density 0.878 g/cm3
PSA 20.23000 LogP 2.19350
Solubility N/A Melting Point 56 °C
Formula C9H18O Boiling Point 187.7 °C at 760 mmHg
Molecular Weight 142.241 Flash Point 73.2 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 767-54-4 (TRANS-3,3,5-TRIMETHYLCYCLOHEXANOL) Hazard Symbols N/A
Synonyms

trans-3,5,5-Trimethylcyclohexanol;trans-3,3,5-Trimethylcyclohexanol;Cyclohexanol,3,3,5-trimethyl-, trans- (8CI);

Article Data 43

Cyclohexanol,3,3,5-trimethyl-, (1R,5S)-rel- Specification

The Cyclohexanol,3,3,5-trimethyl-, (1R,5S)-rel-, with the CAS registry number 767-54-4, is also known as trans-3,5,5-Trimethylcyclohexanol and Cyclohexanol,3,3,5-trimethyl-, trans- (8CI). Its EINECS registry number is 212-183-6. This chemical's molecular formula is C9H18O and molecular weight is 142.23862. What's more, its IUPAC name is (1R,5S)-3,3,5-Trimethylcyclohexan-1-ol.

Physical properties about Cyclohexanol,3,3,5-trimethyl-, (1R,5S)-rel- are: (1) ACD/LogP: 2.87; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.87; (4) ACD/LogD (pH 7.4): 2.87; (5) ACD/BCF (pH 5.5): 88.71; (6) ACD/BCF (pH 7.4): 88.71; (7) ACD/KOC (pH 5.5): 862.91; (8) ACD/KOC (pH 7.4): 862.91; (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: 1.447; (14) Molar Refractivity: 43.29 cm3; (15) Molar Volume: 161.8 cm3; (16) Polarizability: 17.16×10-24 cm3; (17) Surface Tension: 27.1 dyne/cm; (18) Density: 0.878 g/cm3; (19) Flash Point: 73.2 °C; (20) Enthalpy of Vaporization: 49.33 kJ/mol; (21) Boiling Point: 187.7 °C at 760 mmHg; (22) Vapour Pressure: 0.173 mmHg at 25 °C.

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: O[C@H]1C[C@@H](CC(C)(C)C1)C
(2) InChI: InChI=1/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3/t7-,8-/m0/s1
(3) InChIKey: BRRVXFOKWJKTGG-YUMQZZPRBU

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