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Butanedioic acid,2-cyclohexyl-, 1-methyl ester, (2S)-

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Name

Butanedioic acid,2-cyclohexyl-, 1-methyl ester, (2S)-

EINECS N/A
CAS No. 213270-44-1 Density 1.1328 (rough estimate)
PSA 63.60000 LogP 1.83060
Solubility N/A Melting Point 47.9 °C
Formula C11H18O4 Boiling Point 346.5 °C at 760 mmHg
Molecular Weight 214.262 Flash Point 130.7 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 213270-44-1 ((S)-2-CYCLOHEXYLSUCCINIC ACID-1-METHYL ESTER) Hazard Symbols N/A
Synonyms

Butanedioicacid, cyclohexyl-, 1-methyl ester, (2S)- (9CI);

Article Data 1

Butanedioic acid,2-cyclohexyl-, 1-methyl ester, (2S)- Specification

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

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