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CAS No.: | 30828-09-2 |
---|---|
Name: | 4-Oxododecanedioic acid |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C12H20 O5 |
Molecular Weight: | 244.288 |
Synonyms: | 4-Oxododecanedioic acid |
Density: | 1.146±0.06 g/cm3(Predicted) |
Melting Point: | 106-109 °C(Solv: ethyl ether (60-29-7)) |
Boiling Point: | 472.4±25.0 °C(Predicted) |
PSA: | 91.67000 |
LogP: | 2.23560 |
2,2-dimethyl-4,6-dioxo-5-(2-oxo-9-carbomethoxynonyl)-1,3-dioxane
4-ketododecanedioic acid
Conditions | Yield |
---|---|
With hydrogenchloride; acetic acid 1) H2O, reflux, 3 h, 2) reflux, 3 h; Yield given. Multistep reaction; | |
With hydrogenchloride; acetic acid 1.) reflux, 3 h, 2.) reflux, 3 h; Yield given. Multistep reaction; | |
Multi-step reaction with 2 steps 1: AcOH / H2O / 4 h / Heating 2: 0.7 g / conc. HCl / 4 h / Heating View Scheme |
4-Oxo-dodecanedioic acid 12-methyl ester
4-ketododecanedioic acid
Conditions | Yield |
---|---|
With hydrogenchloride for 4h; Heating; | 0.7 g |
methyl 9-oxodecanoate
4-ketododecanedioic acid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 1.) Br2, urea, 2.) KOH (aq.), Et4NI / 1.) MeOH, 20 deg C, 8 h, 2.) DMF, 20 deg C, 24 h 2: 1.) AcOH(aq.), 2.) HCl(conc.) / 1.) reflux, 3 h, 2.) reflux, 3 h View Scheme | |
Multi-step reaction with 3 steps 1: 1.) bromine, 2.) Et4N+I-, KOH / 1.) MeOH, ca.20 deg C, 1 h, 2.) DMF, water, 20 deg C, 48 h 2: AcOH / H2O / 4 h / Heating 3: 0.7 g / conc. HCl / 4 h / Heating View Scheme | |
Multi-step reaction with 3 steps 1: Br2, urea / dimethylformamide / 2 h 2: AcONa*3H2O / dimethylformamide / 24 h / 20 °C 3: 1) acetic acid, 2) conc. HCl / 1) H2O, reflux, 3 h, 2) reflux, 3 h View Scheme |
10-bromo-9-ketodecanoic acid methyl ester
4-ketododecanedioic acid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: AcONa*3H2O / dimethylformamide / 24 h / 20 °C 2: 1) acetic acid, 2) conc. HCl / 1) H2O, reflux, 3 h, 2) reflux, 3 h View Scheme |
Conditions | Yield |
---|---|
With boron trifluoride diethyl etherate at 20℃; for 96h; | 62% |
diazomethane
4-ketododecanedioic acid
4-ketododecanedioic acid dimethyl ester
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The 4-Oxododecanedioic acid, with the CAS registry number 30828-09-2.It belongs to the product Organic matters,medicines and drugs.This chemical's molecular formula is C12H20O5 and molecular weight is 244.28. What's more,Its systematic name is 4-Oxododecanedioic acid.
Physical properties about 4-Oxododecanedioic acid are: (1)ACD/LogP: 1.13±0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.48; (4)ACD/LogD (pH 7.4): -3.49; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.41; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Index of Refraction: 1.483; (13)Molar Refractivity: 60.8±0.3 cm3; (14)Molar Volume: 213.0±3.0 cm3; (15)Surface Tension: 47.2±3.0 dyne/cm; (16)Density: 1.1±0.1 g/cm3 ; (17)Flash Point: 253.6±19.7 °C; (18)Enthalpy of Vaporization: 80.6±6.0 kJ/mol; (19)Boiling Point: 472.4±25.0 °C at 760 mmHg; (20)Vapour Pressure: 0.0±2.5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:C(CCCC(=O)CCC(=O)O)CCCC(=O)O;
(2)Std. InChI:InChI=1S/C12H20O5/c13-10(8-9-12(16)17)6-4-2-1-3-5-7-11(14)15/h1-9H2,(H,14,15)(H,16,17);
(3)Std. InChIKey:HHXMOTDTSDYYEI-UHFFFAOYSA-N.