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| CAS No.: | 18448-47-0 |
|---|---|
| Name: | Methyl 1-cyclohexene-1-carboxylate |
| Article Data: | 52 |
| Molecular Structure: | |
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| Formula: | C8H12O2 |
| Molecular Weight: | 140.182 |
| Synonyms: | 1-Cyclohexene-1-carboxylic acid, methyl ester;Methyl cyclohex-1-ene-1-carboxylate;Methyl 1-cyclohexane-1-carboxylate; |
| EINECS: | 242-331-5 |
| Density: | 1.035 g/cm3 |
| Boiling Point: | 193.5 °C at 760 mmHg |
| Flash Point: | 73.9 °C |
| Solubility: | insoluble in water |
| Appearance: | clear colorless liquid |
| Safety: | 23-24/25 |
| PSA: | 26.30000 |
| LogP: | 1.65980 |
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Specification
The IUPAC name of Methyl 1-cyclohexene-1-carboxylate is methyl cyclohexene-1-carboxylate. With the CAS registry number 18448-47-0, it is also named as 1-Cyclohexene-1-carboxylic acid, methyl ester. The product's categories are Aromatic Esters; Heterocyclic / Aliphatic Series; C8 to C9; Carbonyl Compounds; Esters. Besides, it is clear colorless liquid, which should be sealed in a dark, ventilated and dry place. When you are using this chemical, please do not breathe vapour. And you should avoid contact with skin and eyes. In addition, its molecular formula is C8H12O2 and molecular weight is 140.18.
The other characteristics of this product can be summarized as: (1)EINECS: 242-331-5; (2)ACD/LogP: 2.44; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.44; (5)ACD/LogD (pH 7.4): 2.44; (6)ACD/BCF (pH 5.5): 42.03; (7)ACD/BCF (pH 7.4): 42.03; (8)ACD/KOC (pH 5.5): 505.55; (9)ACD/KOC (pH 7.4): 505.55; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 2; (13)Polar Surface Area: 26.3 Å2; (14)Index of Refraction: 1.476; (15)Molar Refractivity: 38.22 cm3; (16)Molar Volume: 135.3 cm3; (17)Polarizability: 15.15×10-24cm3; (18)Surface Tension: 35.4 dyne/cm; (19)Density: 1.035 g/cm3; (20)Flash Point: 73.9 °C; (21)Enthalpy of Vaporization: 42.97 kJ/mol; (22)Boiling Point: 193.5 °C at 760 mmHg; (23)Vapour Pressure: 0.463 mmHg at 25 °C.
Preparation of Methyl 1-cyclohexene-1-carboxylate: this chemical can be prepared by 1-bromo-cyclohexanecarboxylic acid methyl ester.
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This reaction needs quinoline at temperature of 120 °C for 60 min. The yield is 96 %.
Uses of Methyl 1-cyclohexene-1-carboxylate: it can react with butylmagnesium bromide to get 2-butyl-cyclohexanecarboxylic acid methyl ester.
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This reaction needs TMSCl, HMPA, diethyl ether, tetrahydrofuran, CuBr and CuBr2 at temperature of -46 °C for 1 hour. The yield is 99 %.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: COC(=O)C1=CCCCC1
(2)InChI: InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
(3)InChIKey: KXPWRCPEMHIZGU-UHFFFAOYSA-N