Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
(S)-2-(Cyclohexylmethyl)succinic acid-1-methyl ester |
EINECS | N/A |
CAS No. | 220497-69-8 | Density | 1.094 g/cm3 |
PSA | 63.60000 | LogP | 2.22070 |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H20O4 | Boiling Point | 360.4 °C at 760 mmHg |
Molecular Weight | 228.288 | Flash Point | 133.2 °C |
Transport Information | N/A | Appearance | clear colorless to pale yellow viscous liquid |
Safety | 24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Butanedioicacid, (cyclohexylmethyl)-, 1-methyl ester, (2S)- (9CI);(S)-2-(Cyclohexylmethyl)succinic acid-1-methyl ester; |
Article Data | 1 |
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