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2-Keto-3-deoxygluconate
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Name

2-Keto-3-deoxygluconate

 EINECS N/A
CAS No. 17510-99-5 Density 1.582 g/cm3
PSA 115.06000 LogP -2.25570
Solubility N/A Melting Point N/A
Formula C6H10O6 Boiling Point 467.5 °C at 760 mmHg
Molecular Weight 178.142 Flash Point 250.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 17510-99-5 (4,5,6-trihydroxy-2-oxo-hexanoic acid) Hazard Symbols N/A
Synonyms

D-erythro-Hexulosonicacid, 3-deoxy- (6CI,7CI);2-Dehydro-3-deoxy-D-gluconic acid;2-Keto-3-Deoxy-D-gluconic acid;2-Oxo-3-deoxy-D-gluconate;2-keto-3-Deoxy-D-gluconate;2-keto-3-Deoxygluconic acid;3-Deoxy-2-oxo-D-gluconate;3-Deoxy-D-erythro-hex-2-ulosonic acid;

Article Data 12

2-Keto-3-deoxygluconate Synthetic route

328-42-7

Oxalacetic acid

453-17-8

D-Glyceraldehyde

A

56742-44-0

(4R,5R)-3-deoxy-2-hexulosonic acid

B

17510-99-5

4,5,6-trihydroxy-2-oxohexanoic acid

Conditions
ConditionsYield
(i) aq. KOH, (ii) (decarboxylation); Multistep reaction;
328-42-7

Oxalacetic acid

453-17-8

D-Glyceraldehyde

17510-99-5

4,5,6-trihydroxy-2-oxohexanoic acid

Conditions
ConditionsYield
(i) aq. KOH, (ii) (decarboxylation); Multistep reaction;
D-erythro-2-anilino-4,5,6-trihydroxy-hex-2c-enoic acid 4-lactone

D-erythro-2-anilino-4,5,6-trihydroxy-hex-2c-enoic acid 4-lactone

17510-99-5

4,5,6-trihydroxy-2-oxohexanoic acid

Conditions
ConditionsYield
With acidic cationen-exchanger; water
453-17-8

D-Glyceraldehyde

113-24-6

sodium pyruvate

A

56742-44-0

(4R,5R)-3-deoxy-2-hexulosonic acid

B

17510-99-5

4,5,6-trihydroxy-2-oxohexanoic acid

Conditions
ConditionsYield
With Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase; sodium phosphate at 70℃; pH=6; Enzyme kinetics;
5736-03-8

(d,l) isopropylidene glyceraldehyde

A

17510-99-5

4,5,6-trihydroxy-2-oxohexanoic acid

B

(4S,5S)-3-deoxy-2-hexulosonic acid

Conditions
ConditionsYield
With Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase at 50℃; for 3h; pH=7; Title compound not separated from byproducts;
4134-97-8, 30382-30-0, 50455-94-2, 82399-12-0, 4084-27-9

3-deoxyglucosone

A

7284-15-3

2-deoxy-D-ribonic acid

B

17510-99-5

4,5,6-trihydroxy-2-oxohexanoic acid

C

127-17-3

2-oxo-propionic acid

Conditions
ConditionsYield
With oxygen; sodium hydroxide In water at 130℃; for 5h; pH=8; Kinetics; Sealed tube;
582-52-5

1,2:5,6-di-O-isopropylidene-α-D-glucofuranose

A

7284-15-3

2-deoxy-D-ribonic acid

B

17510-99-5

4,5,6-trihydroxy-2-oxohexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: 1H-imidazole; sodium hydride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere
1.2: 2 h / Inert atmosphere
1.3: 1 h / Inert atmosphere
2.1: tri-n-butyl-tin hydride / toluene / Reflux
3.1: sulfuric acid / water / 1 h / Reflux
4.1: sodium hydroxide; oxygen; catalase / water / 5 h / 25 °C / pH 7.0 / Enzymatic reaction
5.1: sodium hydroxide; oxygen / water / 5 h / 130 °C / pH 8 / Sealed tube
View Scheme
16667-96-2

1,2,5,6-di-O-isopropylidene-α-D-glucofuranose-3-O-(S-methylxanthate)

A

7284-15-3

2-deoxy-D-ribonic acid

B

17510-99-5

4,5,6-trihydroxy-2-oxohexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: tri-n-butyl-tin hydride / toluene / Reflux
2: sulfuric acid / water / 1 h / Reflux
3: sodium hydroxide; oxygen; catalase / water / 5 h / 25 °C / pH 7.0 / Enzymatic reaction
4: sodium hydroxide; oxygen / water / 5 h / 130 °C / pH 8 / Sealed tube
View Scheme
4613-62-1

3-deoxy-1,2;5,6-di-O-isopropylidene-α-D-glucofuranoside

A

7284-15-3

2-deoxy-D-ribonic acid

B

17510-99-5

4,5,6-trihydroxy-2-oxohexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: sulfuric acid / water / 1 h / Reflux
2: sodium hydroxide; oxygen; catalase / water / 5 h / 25 °C / pH 7.0 / Enzymatic reaction
3: sodium hydroxide; oxygen / water / 5 h / 130 °C / pH 8 / Sealed tube
View Scheme
453-17-8

D-Glyceraldehyde

127-17-3

2-oxo-propionic acid

A

56742-44-0

(4R,5R)-3-deoxy-2-hexulosonic acid

B

17510-99-5

4,5,6-trihydroxy-2-oxohexanoic acid

Conditions
ConditionsYield
With 2-keto-3-deoxygluconate aldolase from Sulfolobus acidocaldarius at 50℃; Reagent/catalyst; Aldol Addition; Enzymatic reaction; stereoselective reaction;A n/a
B n/a
With recombinant aldolase A0A081HJP9 from Pseudomonas aeruginosa In aq. buffer for 24h; pH=8; Reagent/catalyst; Aldol Addition; Enzymatic reaction;

2-Keto-3-deoxygluconate Specification

The 2-Keto-3-deoxygluconate, with the CAS registry number 17510-99-5, is also known as 3-Deoxy-2-oxo-D-gluconate. This chemical's molecular formula is C6H10O6 and molecular weight is 178.14. Its IUPAC name is called 3-deoxy-D-erythro-hex-2-ulosonic acid.

Physical properties of 2-Keto-3-deoxygluconate: (1)ACD/LogP: -2.82; (2)ACD/LogD (pH 5.5): -5.85; (3)ACD/LogD (pH 7.4): -6.55; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 8; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 35.96 cm3; (13)Molar Volume: 112.5 cm3; (14)Surface Tension: 85.8 dyne/cm; (15)Density: 1.582 g/cm3; (16)Flash Point: 250.6  °C; (17)Enthalpy of Vaporization: 84.11 kJ/mol; (18)Boiling Point: 467.5  °C at 760 mmHg; (19)Vapour Pressure: 1.05E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)O)C[C@H](O)[C@H](O)CO
(2)InChI: InChI=1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1
(3)InChIKey: WPAMZTWLKIDIOP-WVZVXSGGBW

 

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