Basic information
- Name:
Pentanedioic acid,3-hydroxy-, 1,5-diethyl ester
- Superlist Name:
- Diethyl 3-hydroxyglutarate
- CAS No.:
32328-03-3
- Molecular Structure:
- Formula:
- C9H16O5
- Molecular Weight:
- 204.22
- Synonyms:
- Glutaricacid, 3-hydroxy-, diethyl ester (6CI,7CI);Pentanedioic acid, 3-hydroxy-,diethyl ester (9CI);3-Hydroxyglutaric acid diethyl ester;Diethyl 3-hydroxypentanedioate;NSC 62681;
- EINECS:
- 250-992-6
- Density:
- 1.122 g/cm3
- Boiling Point:
- 256.5 °C at 760 mmHg
- Flash Point:
- 110.7 °C
- Appearance:
- Light yellow to colorless liquid
- Safety Description:
- 23-24/25 Details
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Specification
The Pentanedioic acid,3-hydroxy-, 1,5-diethyl ester, with CAS registry number 32328-03-3, belongs to the following product categories: (1)C8 to C9; (2)Carbonyl Compounds; (3)Esters. It has the systematic name of diethyl 3-hydroxypentanedioate. What's more, its EINECS is 250-992-6.
Physical properties of Pentanedioic acid,3-hydroxy-, 1,5-diethyl ester: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.33; (8)ACD/KOC (pH 7.4): 34.33; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 48.78 cm3; (15)Molar Volume: 181.9 cm3; (16)Polarizability: 19.34×10-24cm3; (17)Surface Tension: 38.6 dyne/cm; (18)Enthalpy of Vaporization: 57.39 kJ/mol; (19)Vapour Pressure: 0.00229 mmHg at 25°C.
Uses of Pentanedioic acid,3-hydroxy-, 1,5-diethyl ester: it can be used to produce (R)-ethyl hydrogen-3-hydroxyglutarate. This reaction will need reagents a-chymotrypsin, aq. Na2HPO4.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CC(O)CC(=O)OCC
(2)InChI: InChI=1/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3
(3)InChIKey: OLLQYIBTJXUEEX-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3
(5)Std. InChIKey: OLLQYIBTJXUEEX-UHFFFAOYSA-N