Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate |
EINECS | N/A |
CAS No. | 38410-80-9 | Density | 1.044 g/cm3 |
PSA | 44.76000 | LogP | 0.69940 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H14O4 | Boiling Point | 243.8 °C at 760 mmHg |
Molecular Weight | 174.19 | Flash Point | 93.9 °C |
Transport Information | UN 1993 3/PG 3 | Appearance | N/A |
Safety | Risk Codes | 10 | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1,3-Dioxolane-4-carboxylicacid, 2,2,5-trimethyl-, methyl ester, (4S-trans)-; |
Article Data | 8 |
The 1,3-Dioxolane-4-carboxylicacid, 2,2,5-trimethyl-, methyl ester, (4S,5R)-, with CAS registry number 38410-80-9, has the systematic name of methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate. Besides this, it is also called Methyl (4s)-trans-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate. And the chemical formula of this chemical is C8H14O4.
Physical properties of 1,3-Dioxolane-4-carboxylicacid, 2,2,5-trimethyl-, methyl ester, (4S,5R)-: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.1; (4)ACD/LogD (pH 7.4): 1.1; (5)ACD/BCF (pH 5.5): 4.04; (6)ACD/BCF (pH 7.4): 4.04; (7)ACD/KOC (pH 5.5): 94.6; (8)ACD/KOC (pH 7.4): 94.6; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.417; (14)Molar Refractivity: 42.02 cm3; (15)Molar Volume: 166.8 cm3; (16)Polarizability: 16.66×10-24cm3; (17)Surface Tension: 26.7 dyne/cm; (18)Density: 1.044 g/cm3; (19)Flash Point: 93.9 °C; (20)Enthalpy of Vaporization: 48.09 kJ/mol; (21)Boiling Point: 243.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0314 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)[C@H]1OC(O[C@@H]1C)(C)C
(2)InChI: InChI=1/C8H14O4/c1-5-6(7(9)10-4)12-8(2,3)11-5/h5-6H,1-4H3/t5-,6+/m1/s1
(3)InChIKey: AELKYRWKHKGMAD-RITPCOANBY
(4)Std. InChI: InChI=1S/C8H14O4/c1-5-6(7(9)10-4)12-8(2,3)11-5/h5-6H,1-4H3/t5-,6+/m1/s1
(5)Std. InChIKey: AELKYRWKHKGMAD-RITPCOANSA-N