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5048-50-0

Basic Information
CAS No.: 5048-50-0
Name: DIETHYL TRANS-4-CYCLOHEXENE-1,2-DICARBOXYLATE
Article Data: 12
Molecular Structure:
Molecular Structure of 5048-50-0 (DIETHYL TRANS-4-CYCLOHEXENE-1,2-DICARBOXYLATE)
Formula: C12H18O4
Molecular Weight: 226.273
Synonyms: 4-Cyclohexene-1,2-dicarboxylicacid, diethyl ester, (1R,2R)-rel- (9CI);4-Cyclohexene-1,2-dicarboxylic acid,diethyl ester, trans- (8CI);
Density: 1.088 g/cm3
Boiling Point: 293.501 °C at 760 mmHg
Flash Point: 138.147 °C
Hazard Symbols: Xi
Risk Codes: 36/37/38
Safety: 26
PSA: 52.60000
LogP: 1.69500
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Specification

The CAS register number of Diethyl trans-4-cyclohexene-1,2-dicarboxylate is 5048-50-0. It also can be called as 4-cyclohexene-1,2-dicarboxylic acid, diethyl ester, (1S,2S)- and the systematic name about this chemical is diethyl (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate. The molecular formula about this chemical is C12H18O4 and the molecular weight is 226.27.

Physical properties about Diethyl trans-4-cyclohexene-1,2-dicarboxylate are: (1)ACD/LogP: 4.02; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 40; (5)ACD/BCF (pH 7.4): 40; (6)ACD/KOC (pH 5.5): 485; (7)ACD/KOC (pH 7.4): 485; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 52.6Å2; (11)Index of Refraction: 1.474; (12)Molar Refractivity: 58.441 cm3; (13)Molar Volume: 207.985 cm3; (14)Polarizability: 23.168x10-24cm3; (15)Surface Tension: 37.787 dyne/cm; (16)Enthalpy of Vaporization: 53.308 kJ/mol; (17)Boiling Point: 293.501 °C at 760 mmHg; (18)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)[C@@H]1[C@@H](C(=O)OCC)C\C=C/C1
(2)InChI: InChI=1/C12H18O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/t9-,10-/m0/s1
(3)InChIKey: OWVOHDKOANTMJU-UWVGGRQHBX
(4)Std. InChI: InChI=1S/C12H18O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/t9-,10-/m0/s1
(5)Std. InChIKey: OWVOHDKOANTMJU-UWVGGRQHSA-N