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Pentanedioic acid,1-ethyl ester

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Name

Pentanedioic acid,1-ethyl ester

EINECS 213-977-5
CAS No. 1070-62-8 Density 1.126 g/cm3
PSA 63.60000 LogP 0.80440
Solubility N/A Melting Point 7-8 °C
Formula C7H12O4 Boiling Point 280 °C at 760 mmHg
Molecular Weight 160.17 Flash Point 112.5 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/38
Molecular Structure Molecular Structure of 1070-62-8 (ETHYL HYDROGEN GLUTARATE) Hazard Symbols R36/38:Irritating to eyes and skin.;
Synonyms

Glutaricacid, ethyl ester (6CI,7CI);Glutaric acid, monoethyl ester (8CI);Pentanedioicacid, monoethyl ester (9CI);Ethyl hydrogen glutarate;Ethyl hydrogenpentanedioate;Monoethyl glutarate;5-Ethoxy-5-oxopentanoic acid;

Article Data 22

Pentanedioic acid,1-ethyl ester Specification

The Pentanedioic acid,1-ethyl ester, with the CAS registry number 1070-62-8, is also known as Monoethyl glutarate. This chemical's molecular formula is C7H12O4 and molecular weight is 160.17. What's more, its systematic name is 5-Ethoxy-5-oxopentanoic acid and its EINECS number is 213-977-5. The product is stable at common pressure and temperature, and it should be sealed and stored in containers which are placed in cool and dry places. Besides, it should be protected from oxidizers.

Physical properties of Pentanedioic acid,1-ethyl ester are: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): -1.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.11; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 37.81 cm3; (15)Molar Volume: 142.1 cm3; (16)Polarizability: 14.99×10-24 cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.126 g/cm3; (19)Flash Point: 112.5 °C; (20)Enthalpy of Vaporization: 57.08 kJ/mol; (21)Boiling Point: 280 °C at 760 mmHg; (22)Vapour Pressure: 0.00103 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-ethoxy-2-methyl-cyclohex-2-enone at the temperature of -70 °C. This reaction will need reagent O3 and solvent methanol and the yield is about 76%.

Pentanedioic acid,1-ethyl ester can be prepared by 3-ethoxy-2-methyl-cyclohex-2-enone at the temperature of -70 °C

Uses of Pentanedioic acid,1-ethyl ester: it can be used to produce 4-ethoxycarbonyl-butaneperoxoic acid at the temperature of 10 °C. It will need reagents H2SO4 conc. and 30 percent H2O2 with the reaction time of 1 hour. The yield is about 52%.

Pentanedioic acid,1-ethyl ester can be used to produce 4-ethoxycarbonyl-butaneperoxoic acid at the temperature of 10 °C

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)CCCC(=O)O
(2)InChI: InChI=1S/C7H12O4/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3,(H,8,9)
(3)InChIKey: MYMNBFURSYZQBR-UHFFFAOYSA-N

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