1,4-Cyclohexanedicarboxylicacid, 1-methyl ester, trans- (15177-67-0)

The trans-1,4-Cyclohexanedicarboxylic acid monomethyl ester, with the CAS registry number 15177-67-0, has the systematic name of trans-4-(methoxycarbonyl)cyclohexanecarboxylic acid. And the molecular formula of the chemical is C₉H₁₄O₄.

The characteristics of trans-1,4-Cyclohexanedicarboxylic acid monomethyl ester as followings: (1)ACD/LogP: 0.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 63.6 Å²; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 44.728 cm³; (15)Molar Volume: 156.315 cm³; (16)Polarizability: 17.732×10^-24cm³; (17)Surface Tension: 44.849 dyne/cm; (18)Density: 1.191 g/cm³; (19)Flash Point: 118.334 °C; (20)Enthalpy of Vaporization: 59.77 kJ/mol; (21)Boiling Point: 303.145 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@H]1CC[C@@H](CC1)C(=O)OC
(2)InChI: InChI=1/C9H14O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-
(3)InChIKey: ZQJNPHCQABYENK-LJGSYFOKBK