-
Name
(S)-2-(CYCLOHEXYLMETHYL)SUCCINIC ACID-1-METHYL ESTER
- EINECS
- CAS No. 220497-69-8
- Article Data1
- CAS DataBase
- Density 1.094 g/cm3
- Solubility
- Melting Point
- Formula C12H20O4
- Boiling Point 360.4 °C at 760 mmHg
- Molecular Weight 228.288
- Flash Point 133.2 °C
- Transport Information
- Appearance clear colorless to pale yellow viscous liquid
- Safety 24/25
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Butanedioicacid, (cyclohexylmethyl)-, 1-methyl ester, (2S)- (9CI);(S)-2-(Cyclohexylmethyl)succinic acid-1-methyl ester;
- PSA 63.60000
- LogP 2.22070
(S)-2-(Cyclohexylmethyl)succinic acid-1-methyl ester Specification
The systematic name of (S)-2-(Cyclohexylmethyl)succinic acid-1-methyl ester is (3S)-3-(cyclohexylmethyl)-4-methoxy-4-oxobutanoic acid. With the CAS registry number 220497-69-8, it is also named as Butanedioic acid,2-(cyclohexylmethyl)-, 1-methyl ester, (2S)-. The product's categories are , and the other registry numbers are . Besides, it is clear colorless to pale yellow viscous liquid, which should be stored in closed, cool and dry place at 0-6 °C. When you are using this chemical, please avoid contact with skin and eyes. In addition, its molecular formula is C12H20O4 and molecular weight is 228.28.
The other characteristics of (S)-2-(Cyclohexylmethyl)succinic acid-1-methyl ester can be summarized as: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/BCF (pH 5.5): 5.48; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 57.03; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 63.6 Å2; (12)Index of Refraction: 1.476; (13)Molar Refractivity: 58.82 cm3; (14)Molar Volume: 208.5 cm3; (15)Polarizability: 23.32×10-24cm3; (16)Surface Tension: 40.9 dyne/cm; (17)Density: 1.094 g/cm3; (18)Flash Point: 133.2 °C; (19)Enthalpy of Vaporization: 66.58 kJ/mol; (20)Boiling Point: 360.4 °C at 760 mmHg; (21)Vapour Pressure: 3.59E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: OC(=O)C[C@H](CC1CCCCC1)C(=O)OC
(2)InChI: InChI=1/C12H20O4/c1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,13,14)/t10-/m0/s1
(3)InChIKey: TYYNOKUMAOAVBK-JTQLQIEIBB
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