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| CAS No.: | 7250-55-7 |
|---|---|
| Name: | Dimethyl 3-hydroxyglutarate |
| Article Data: | 22 |
| Molecular Structure: | |
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| Formula: | C7H12O5 |
| Molecular Weight: | 176.169 |
| Synonyms: | Glutaricacid, 3-hydroxy-, dimethyl ester (7CI,8CI);Pentanedioic acid, 3-hydroxy-,dimethyl ester (9CI);3-Hydroxyglutaric acid dimethyl ester;3-Hydroxypentanedioic acid dimethyl ester;Dimethyl 3-hydroxyglutarate;Dimethyl b-hydroxyglutarate;NSC 30047; |
| Density: | 1.192g/cm3 |
| Boiling Point: | 265.6 °C at 760 mmHg |
| Flash Point: | 103.4 °C |
| Safety: | 23-24/25 |
| PSA: | 72.83000 |
| LogP: | -0.52650 |
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Specification
The Pentanedioic acid,3-hydroxy-, 1,5-dimethyl ester, with CAS registry number 7250-55-7, belongs to the following product categories: (1)C6 to C7; (2)Carbonyl Compounds; (3)Esters. It has the systematic name of dimethyl 3-hydroxypentanedioate. When use this chemical, do not breathe vapour and avoid contact with skin and eyes.
Physical properties of Pentanedioic acid,3-hydroxy-, 1,5-dimethyl ester: (1)ACD/LogP: -0.77; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 61.83 Å2; (7)Index of Refraction: 1.443; (8)Molar Refractivity: 39.52 cm3; (9)Molar Volume: 148.9 cm3; (10)Polarizability: 15.66×10-24cm3; (11)Surface Tension: 39.8 dyne/cm; (12)Enthalpy of Vaporization: 58.47 kJ/mol; (13)Vapour Pressure: 0.00125 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-oxo-pentanedioic acid dimethyl ester. This reaction will need reagent NaBH4 and solvent methanol. The reaction time is 1 hour(s). The yield is about 72%.
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Uses of p-Chloropropiophenone: it can be used to produce 3-hydroxy-glutaric acid. This reaction will need reagent KOH and solvent methanol.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CC(O)CC(=O)OC
(2)InChI: InChI=1/C7H12O5/c1-11-6(9)3-5(8)4-7(10)12-2/h5,8H,3-4H2,1-2H3
(3)InChIKey: CUPGMRSSZADEIW-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C7H12O5/c1-11-6(9)3-5(8)4-7(10)12-2/h5,8H,3-4H2,1-2H3
(5)Std. InChIKey: CUPGMRSSZADEIW-UHFFFAOYSA-N