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t-Butyl-chloro-2-methyl-cyclohexane carboxylate

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Name

t-Butyl-chloro-2-methyl-cyclohexane carboxylate

EINECS 234-416-0
CAS No. 12002-53-8 Density 1.03 g/cm3
PSA 52.60000 LogP 6.74340
Solubility N/A Melting Point < 25 °C
Formula C12H21ClO2 Boiling Point 284.2 °C at 760 mmHg
Molecular Weight 232.75 Flash Point 127.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 12002-53-8 (TRIMEDLURE) Hazard Symbols N/A
Synonyms

Cyclohexanecarboxylicacid, 4(or 5)-chloro-2-methyl-, tert-butyl ester (7CI,8CI);Capilure;Polycore;Trimedlure;

 

t-Butyl-chloro-2-methyl-cyclohexane carboxylate Consensus Reports

Reported in EPA TSCA Inventory.

t-Butyl-chloro-2-methyl-cyclohexane carboxylate Specification

The IUPAC name of t-Butyl-chloro-2-methyl-cyclohexane carboxylate is tert-butyl 4-chloro-2-methylcyclohexane-1-carboxylate. With the CAS registry number 12002-53-8, it is also named as Trimedlure. The product's classification codes are Agricultural Chemical; Insect Attractant, Repellent and Chemosterilant. Besides, it should be stored in ventilated and dry warehouse. In addition, its molecular formula is C12H21ClO2 and molecular weight is 232.75.

The other characteristics of t-Butyl-chloro-2-methyl-cyclohexane carboxylate can be summarized as: (1)EINECS: 234-416-0; (2)ACD/LogP: 3.75; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.75; (5)ACD/LogD (pH 7.4): 3.75; (6)ACD/BCF (pH 5.5): 419.79; (7)ACD/BCF (pH 7.4): 419.79; (8)ACD/KOC (pH 5.5): 2625.23; (9)ACD/KOC (pH 7.4): 2625.23; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 62.19 cm3; (15)Molar Volume: 225.2 cm3; (16)Surface Tension: 31.9 dyne/cm; (17)Density: 1.03 g/cm3; (18)Flash Point: 127.3 °C; (19)Enthalpy of Vaporization: 52.32 kJ/mol; (20)Boiling Point: 284.2 °C at 760 mmHg; (21)Melting Point: < 25 °C; (22)Vapour Pressure: 0.00302 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: ClC1CC(C(C(=O)OC(C)(C)C)CC1)C
(2)InChI: InChI=1/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3
(3)InChIKey: APMORJJNVZMVQK-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3
(5)Std. InChIKey: APMORJJNVZMVQK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LDLo skin 2025mg/kg (2025mg/kg)   Toxicology and Applied Pharmacology. Vol. 31, Pg. 421, 1975.
rat LC50 inhalation > 2900mg/m3 (2900mg/m3)   Toxicology and Applied Pharmacology. Vol. 31, Pg. 421, 1975.
rat LD50 oral 4556mg/kg (4556mg/kg)   Toxicology and Applied Pharmacology. Vol. 31, Pg. 421, 1975.

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