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

Name
(S)-2-CYCLOHEXYLSUCCINIC ACID-1-METHYL ESTER
EINECS
CAS No. 213270-44-1
Article Data1
CAS DataBase
Density 1.1328 (rough estimate)
Solubility
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
Appearance
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Butanedioicacid, cyclohexyl-, 1-methyl ester, (2S)- (9CI);
PSA 63.60000
LogP 1.83060

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

Product Name

(S)-2-CYCLOHEXYLSUCCINIC ACID-1-METHYL ESTER

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

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