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Diethyl 3-oxoadipate

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Name

Diethyl 3-oxoadipate

EINECS 230-479-3
CAS No. 7149-59-9 Density 1.093 g/cm3
PSA 69.67000 LogP 0.85200
Solubility N/A Melting Point N/A
Formula C10H16O5 Boiling Point 290.8 °C at 760 mmHg
Molecular Weight 216.234 Flash Point 123.9 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 7149-59-9 (3-OXOHEXANEDIOIC ACID DIETHYL ESTER) Hazard Symbols Xi
Synonyms

Hexanedioicacid, 3-oxo-, diethyl ester (6CI,7CI,8CI,9CI);3-Oxoadipic acid diethyl ester;3-Oxohexanedioic acid diethyl ester;Diethyl 3-oxohexanedioate;Diethyl4-oxohexanedioate;Diethyl b-oxoadipate;NSC 72263;Diethyl 3-oxohexanedioate;hexanedioic acid, 3-oxo-, diethyl ester;

Article Data 28

Diethyl 3-oxoadipate Specification

The Hexanedioic acid,3-oxo-, 1,6-diethyl ester, with the CAS registry number 7149-59-9 and EINECS registry number 230-479-3, has the systematic name and IUPAC name of diethyl 3-oxohexanedioate. It belongs to the product category of small molecule. And the molecular formula of the chemical is C10H16O5. What's more, it should be stored at -20°C.

The characteristics of Hexanedioic acid,3-oxo-, 1,6-diethyl ester are as followings: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.44; (6)ACD/BCF (pH 7.4): 10.42; (7)ACD/KOC (pH 5.5): 186.49; (8)ACD/KOC (pH 7.4): 186.3; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 69.67 Å2; (13)Index of Refraction: 1.438; (14)Molar Refractivity: 51.95 cm3; (15)Molar Volume: 197.6 cm3; (16)Polarizability: 20.59×10-24cm3; (17)Surface Tension: 36 dyne/cm; (18)Density: 1.093 g/cm3; (19)Flash Point: 123.9 °C; (20)Enthalpy of Vaporization: 53.02 kJ/mol; (21)Boiling Point: 290.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00202 mmHg at 25°C.

Preparation of Hexanedioic acid,3-oxo-, 1,6-diethyl ester: This chemical can be prepared by ethanol and ethyl (E)-5-oxotetrahydrofuran-2-ylideneacetate. The reaction will need reagent EtONa. The reaction time is 2.5 hours with ambient temperature, and the yield is about 93%. 

Uses of Hexanedioic acid,3-oxo-, 1,6-diethyl ester: It can react with phenylmethanol to produce 3-oxo-adipic acid-6-ethyl ester-1-benzyl ester. The reaction time is 3 hours with temperature of 150-160°C, and the yield is about 97.5%.  

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(CCC(=O)OCC)CC(=O)OCC
(2)InChI: InChI=1/C10H16O5/c1-3-14-9(12)6-5-8(11)7-10(13)15-4-2/h3-7H2,1-2H3
(3)InChIKey: ONRIYMIXCUUSNS-UHFFFAOYAH

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