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CAS No.: | 213270-44-1 |
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Name: | (S)-2-CYCLOHEXYLSUCCINIC ACID-1-METHYL ESTER |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C11H18O4 |
Molecular Weight: | 214.262 |
Synonyms: | Butanedioicacid, cyclohexyl-, 1-methyl ester, (2S)- (9CI); |
Density: | 1.1328 (rough estimate) |
Melting Point: | 47.9 °C |
Boiling Point: | 346.5 °C at 760 mmHg |
Flash Point: | 130.7 °C |
Safety: | 24/25 |
PSA: | 63.60000 |
LogP: | 1.83060 |
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The Butanedioic acid,2-cyclohexyl-, 1-methyl ester, (2S)-, with CAS registry number 213270-44-1, has the systematic name of (3S)-3-cyclohexyl-4-methoxy-4-oxobutanoate. Besides this, it is also called (S)-2-Cyclohexylsuccinic acid-1-methyl ester. This chemical should be stored in the refrigerator. And the chemical formula of this chemical is C11H18O4. When use this chemical, avoid contact with skin and eyes.
Physical properties of Butanedioic acid,2-cyclohexyl-, 1-methyl ester, (2S)-: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): -0.71; (5)ACD/BCF (pH 5.5): 2.14; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.08; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.6 Å2; (13)Flash Point: 130.7 °C; (14)Enthalpy of Vaporization: 64.91 kJ/mol; (15)Boiling Point: 346.5 °C at 760 mmHg; (16)Vapour Pressure: 1.01E-05 mmHg at 25°C。
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)[C@@H](CC([O-])=O)C1CCCCC1
(2)InChI: InChI=1/C11H18O4/c1-15-11(14)9(7-10(12)13)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3,(H,12,13)/p-1/t9-/m0/s1
(3)InChIKey: IYCUSOGFMJGUSU-HOXUZVCJBD
(4)Std. InChI: InChI=1S/C11H18O4/c1-15-11(14)9(7-10(12)13)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3,(H,12,13)/p-1/t9-/m0/s1
(5)Std. InChIKey: IYCUSOGFMJGUSU-VIFPVBQESA-M