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Cas Database |
| Name |
6-Oxoheptanoic acid |
EINECS | 221-512-2 |
| CAS No. | 3128-07-2 | Density | 1.059 g/mL at 25 °C(lit.) |
| PSA | 54.37000 | LogP | 1.22040 |
| Solubility | Soluble in water | Melting Point |
35-37 °C(lit.) |
| Formula | C7H12O3 | Boiling Point | 299.3 °C at 760 mmHg |
| Molecular Weight | 144.17 | Flash Point | 149.1 °C |
| Transport Information | UN 3261 8/PG 2 | Appearance | N/A |
| Safety | 26-36/37/39-45 | Risk Codes | 34 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
5-Acetylvalericacid;6-Ketoheptanoic acid;6-Oxoenanthic acid;e-Ketoheptanoic acid;Acetovaleric acid;NSC 167591; |
Article Data | 103 |
6-Oxoheptanoic acid Synthetic route
| Conditions | Yield |
|---|---|
| With tropylium tetrafluoroborate; water In neat (no solvent) at 100℃; for 16h; Solvent; Temperature; Reagent/catalyst; Claisen Condensation; Inert atmosphere; | 99% |
| With iron(III) chloride; water at 80℃; for 16h; Neat (no solvent); | 95% |
| With indium(III) triflate; 2,6-di-tert-butyl-pyridine; water at 80℃; for 24h; Neat (no solvent); Inert atmosphere; | 94% |
| Conditions | Yield |
|---|---|
| With oxygen; acetic acid In water at 60℃; under 750.075 Torr; for 8h; | 98% |
| With oxygen; H7*10H2O In water at 60℃; under 750.06 Torr; for 8h; | 97% |
| With oxygen; H6[PMo9V3O40]*11H2O In methanol at 60℃; under 750.06 Torr; for 24h; Product distribution; Kinetics; Further Variations:; Catalysts; Reagents; Solvents; Temperatures; reaction times; | 97% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; 12-tungstophosphoric acid/Al/C In tert-butyl alcohol at 60℃; for 24h; | 96% |
| With tris(cetylpyridinium) 12-tungstophosphate; dihydrogen peroxide In tert-butyl alcohol for 24h; Heating; | 90% |
| With tert.-butylhydroperoxide; indium(III) chloride In water at 90℃; for 8.2h; | 84% |
| Conditions | Yield |
|---|---|
| With tris(cetylpyridinium) 12-tungstophosphate; dihydrogen peroxide In tert-butyl alcohol for 24h; Heating; | 95% |
| With potassium permanganate; acetone at 0℃; | |
| With dihydrogen peroxide In water; tert-butyl alcohol at 80℃; for 24h; | 91 %Chromat. |
- 6296-84-0, 19534-08-8, 52718-65-7, 96455-86-6, 105928-96-9, 105929-88-2, 108392-44-5, 119007-94-2, 133964-50-8
trans-1-methylcyclohexane-1,2-diol
- 3128-07-2
6-oxoheptanoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium tungstate; phosphoric acid; dihydrogen peroxide at 90℃; for 5h; | 93% |
| With hydrogenchloride; sodium tungstate; phosphoric acid; dihydrogen peroxide at 90℃; for 5h; other 1,2-diols, other catalysts; | 93% |
| With potassium carbonate at 20℃; for 3.3h; electrolysis: nickel(III) oxide hydroxide electrode, 0.3 A; | 70% |
- 30964-00-2
hept-6-ynoic acid
- 3128-07-2
6-oxoheptanoic acid
| Conditions | Yield |
|---|---|
| With [RhCl2(p-cymene)]2; water at 20℃; for 12h; | 88% |
| With platinum catalyst In water at 37℃; for 96h; | 58% |
- 3128-07-2
6-oxoheptanoic acid
| Conditions | Yield |
|---|---|
| With iron(III) chloride In dichloromethane at 20℃; for 0.0833333h; Inert atmosphere; Green chemistry; | 75% |
- 19980-35-9
1-trimethylsilyloxy-2-methyl-1-cyclohexene
A
- 3128-07-2
6-oxoheptanoic acid
B
- 96304-02-8, 96304-40-4, 144178-58-5, 3476-78-6
2-hydroxy-2-methylcyclohexanone
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; titanium silicate for 24h; Heating; | A 73% B 6% |
| Conditions | Yield |
|---|---|
| With ozone In neat (no solvent) at 20℃; for 5h; UV-irradiation; | A 70% B 10% |
| Conditions | Yield |
|---|---|
| With dodecyltrimethylammonium phosphotungstate; water; dihydrogen peroxide In toluene at 80℃; for 12h; chemoselective reaction; | 69% |
| With dihydrogen peroxide In water; tert-butyl alcohol at 80℃; for 24h; |
6-Oxoheptanoic acid Specification
The Heptanoic acid, 6-oxo- with CAS registry number of 3128-07-2 is also known as 5-Acetylvalericacid. The IUPAC name is 6-Oxoheptanoic acid. It belongs to product categories of C7; Carbonyl Compounds; Carboxylic Acids. Its EINECS registry number is 221-512-2. In addition, the formula is C7H12O3 and the molecular weight is 144.17. This chemical may destroy living tissue on contact.
Physical properties about Heptanoic acid, 6-oxo- are: (1)ACD/LogP: 0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -2.5; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.96; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.443; (13)Molar Refractivity: 36.07 cm3; (14)Molar Volume: 135.8 cm3; (15)Surface Tension: 38.1 dyne/cm; (16)Density: 1.061 g/cm3; (17)Flash Point: 149.1 °C; (18)Enthalpy of Vaporization: 59.33 kJ/mol; (19)Boiling Point: 299.3 °C at 760 mmHg; (20)Vapour Pressure: 0.000284 mmHg at 25 °C.
Preparation of Heptanoic acid, 6-oxo-: it is prepared by reaction of 2-methyl-cyclohexanone. The reaction needs reagent O2, catalyst H7*10H2O and solvent H2O at the temperature of 60 °C for 8 hours. The yield is about 97%.
Uses of Heptanoic acid, 6-oxo-: it is used to produce 6-oxoheptanoyl chloride by reaction with oxalyl dichloride. The reaction occurs with reagent benzene at the temperature of 50 °C for 1 hour. The yield is about 79.7%.
When you are using this chemical, please be cautious about it. As a chemical, it causes burns. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)CCCCC(=O)O
2. InChI: InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
3. InChIKey: IZOQMUVIDMLRDC-UHFFFAOYSA-N
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