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Methyl cyclohexanecarboxylate

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Name

Methyl cyclohexanecarboxylate

EINECS 225-050-2
CAS No. 4630-82-4 Density 0.987 g/cm3
PSA 26.30000 LogP 1.73970
Solubility almost insoluble in water Melting Point 183oC
Formula C8H14O2 Boiling Point 183 °C at 760 mmHg
Molecular Weight 142.198 Flash Point 58.7 °C
Transport Information UN 3272 3/PG 3 Appearance Clear colorless to light yellow liquid
Safety 24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 4630-82-4 (Methyl cyclohexanecarboxylate) Hazard Symbols N/A
Synonyms

Hexahydrobenzoicacid methyl ester;Methyl cyclohexylcarboxylate;Methyl hexahydrobenzoate;

Article Data 191

Methyl cyclohexanecarboxylate Specification

The CAS register number of Cyclohexanecarboxylicacid, methyl ester is 4630-82-4. It also can be called as Hexahydrobenzoic acid methyl ester and the IUPAC name about this chemical is methyl cyclohexanecarboxylate. The molecular formula about this chemical is C8H14O2 and the molecular weight is 142.20. It belongs to the following product categories which include Alphabetical Listings; Flavors and Fragrances; M-N; C8 to C9; Carbonyl Compounds; Esters and so on. This chemical is irritating to eyes, respiratory system and skin. When you are using it, please avoid contact with skin and eyes. This chemical is stable under normal temperatures and pressures. If you want to store this chemical, please keep it in a tightly closed container and store it in a cool, dry, well-ventilated area away from incompatible substances.

Physical properties about Cyclohexanecarboxylicacid, methyl ester are: (1)ACD/LogP: 2.24; (2)ACD/LogD (pH 5.5): 2.24; (3)ACD/LogD (pH 7.4): 2.24; (4)ACD/BCF (pH 5.5): 29.5; (5)ACD/BCF (pH 7.4): 29.5; (6)ACD/KOC (pH 5.5): 392.37; (7)ACD/KOC (pH 7.4): 392.37; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 26.3Å2; (11)Index of Refraction: 1.448; (12)Molar Refractivity: 38.62 cm3; (13)Molar Volume: 144 cm3; (14)Polarizability: 15.31x10-24cm3; (15)Surface Tension: 32.6 dyne/cm; (16)Enthalpy of Vaporization: 41.92 kJ/mol; (17)Boiling Point: 183 °C at 760 mmHg; (18)Vapour Pressure: 0.788 mmHg at 25°C.

Preparation: this chemical can be prepared by cyclohexanecarboxylic acid and methanol. This reaction will need reagent H2SO4.

Uses of Cyclohexanecarboxylicacid, methyl ester: it can be used to produce cyclohexanecarboxylic acid amide at temperature of 100 ℃. This reaction will need reagent NH3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C1CCCCC1
(2)InChI: InChI=1/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
(3)InChIKey: ZQWPRMPSCMSAJU-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
(5)Std. InChIKey: ZQWPRMPSCMSAJU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 3881mg/kg (3881mg/kg)   Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.
 

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