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CAS No.: | 4630-82-4 |
---|---|
Name: | Methyl cyclohexanecarboxylate |
Article Data: | 191 |
Molecular Structure: | |
Formula: | C8H14O2 |
Molecular Weight: | 142.198 |
Synonyms: | Hexahydrobenzoicacid methyl ester;Methyl cyclohexylcarboxylate;Methyl hexahydrobenzoate; |
EINECS: | 225-050-2 |
Density: | 0.987 g/cm3 |
Melting Point: | 183oC |
Boiling Point: | 183 °C at 760 mmHg |
Flash Point: | 58.7 °C |
Solubility: | almost insoluble in water |
Appearance: | Clear colorless to light yellow liquid |
Risk Codes: | 36/37/38 |
Safety: | 24/25 |
Transport Information: | UN 3272 3/PG 3 |
PSA: | 26.30000 |
LogP: | 1.73970 |
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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. |