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73489-84-6

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Basic Information
CAS No.: 73489-84-6
Name: diethyl 3-hydroxy-3-methylglutarate
Article Data: 3
Molecular Structure:
Molecular Structure of 73489-84-6 (diethyl 3-hydroxy-3-methylglutarate)
Formula: C10H18O5
Molecular Weight: 218.25
Synonyms: Diethyl 3-hydroxy-3-methylglutarate;
EINECS: 277-481-0
Density: 1.101 g/cm3
Boiling Point: 307.3 °C at 760 mmHg
Flash Point: 111.3 °C
PSA: 72.83000
LogP: 0.64380
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Specification

The CAS registry number of Diethyl 3-hydroxy-3-methyl-pentanedioate is 73489-84-6. This chemical is also named as 3-Hydroxy-3-methylpentanedioic acid diethyl ester. The EINECS registry number of it is 277-481-0. In addition, its molecular formula is C10H18O5 and molecular weight is 218.24692. Its systematic name and IUPAC name are the same which is called diethyl 3-hydroxy-3-methylpentanedioate.

Physical properties about Diethyl 3-hydroxy-3-methyl-pentanedioate are: (1)ACD/LogP: 0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 1.81; (6)ACD/BCF (pH 7.4): 1.81; (7)ACD/KOC (pH 5.5): 53.19; (8)ACD/KOC (pH 7.4): 53.19; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.451; (13)Molar Refractivity: 53.42 cm3; (14)Molar Volume: 198.1 cm3; (15)Surface Tension: 37.8 dyne/cm; (16)Density: 1.101 g/cm3; (17)Flash Point: 111.3 °C; (18)Enthalpy of Vaporization: 63.53 kJ/mol; (19)Boiling Point: 307.3 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CC(O)(C)CC(=O)OCC
(2)InChI: InChI=1/C10H18O5/c1-4-14-8(11)6-10(3,13)7-9(12)15-5-2/h13H,4-7H2,1-3H3
(3)InChIKey: RFTWLMJKXJXJSI-UHFFFAOYAS