2,4,6-Cycloheptatrien-1-one,2-hydroxy-4-(1-methylethyl)- (499-44-5)

The IUPAC name of 4-Isopropyltropolone is 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one. With the CAS registry number 499-44-5, it is also named as 2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one. The product's categories are Tropolones; Tropolones & Azulenes. It is a tropolone derivative and one of the thujaplicins. Additionally, this chemical should be sealed in the container and stored in the ventilate and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.41; (5)ACD/BCF (pH 5.5): 15.72; (6)ACD/BCF (pH 7.4): 5.3; (7)ACD/KOC (pH 5.5): 248.21; (8)ACD/KOC (pH 7.4): 83.69; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 46.67 cm³; (14)Molar Volume: 145.6 cm³; (15)Polarizability: 18.5×10^-24 cm³; (16)Surface Tension: 44.6 dyne/cm; (17)Enthalpy of Vaporization: 63.05 kJ/mol; (18)Vapour Pressure: 8.98E-05 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 34; (21)Exact Mass: 164.08373; (22)MonoIsotopic Mass: 164.08373; (23)Topological Polar Surface Area: 37.3; (24)Heavy Atom Count: 12; (25)Complexity: 280.

Preparation of 4-Isopropyltropolone: It is a natural monoterpenoid found in the wood of trees in the family Cupressaceae. So it can be obtained by the wood of Chamaecyparis obtuse Sieb.et Zucc.

Uses of 4-Isopropyltropolone: It has inhibitory effects on Chlamydia trachomatis and may be clinically useful as a topical drug. And it also can react with 4-methoxy-benzaldehyde diethylacetal to get a,a-bis(2-hydroxy-6-isopropyltropon-3-yl)-4-methoxytoluene. This reaction may react at temperature of 180 °C. The reaction time is 2 hours. The yield is 34%.

When you are using this chemical, please be cautious about it as the following:
The 4-Isopropyltropolone is harmful if swallowed. If you want to contact this product, you must wear suitable protective clothing. 

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C1/C=C(\C=C/C=C1/O)C(C)C
2. InChI:InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)

The following are the toxicity data which has been tested. 

Reported in EPA TSCA Inventory.