CAS No.38410-80-9,METHYL (4S)-TRANS-2,2,5-TRIMETHYL-1,3-DIOXOLANE-4-CARBOXYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	38410-80-9
Name:	METHYL (4S)-TRANS-2,2,5-TRIMETHYL-1,3-DIOXOLANE-4-CARBOXYLATE
Article Data:	8

Formula:	C₈H₁₄O₄
Molecular Weight:	174.19
Synonyms:	1,3-Dioxolane-4-carboxylicacid, 2,2,5-trimethyl-, methyl ester, (4S-trans)-;
Density:	1.044 g/cm³
Boiling Point:	243.8 °C at 760 mmHg
Flash Point:	93.9 °C
Risk Codes:	10
Transport Information:	UN 1993 3/PG 3
PSA:	44.76000
LogP:	0.69940

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Specification

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