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| CAS No.: | 502-44-3 |
|---|---|
| Name: | 2-Oxacycloheptanone |
| Article Data: | 253 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H10O2 |
| Molecular Weight: | 114.144 |
| Synonyms: | Hexanoicacid, 6-hydroxy-, lactone (6CI);1,6-Hexanolide;2-Oxooxopane;6-Hexanolide;6-Hydroxyhexanoic acid lactone;Caprolactone;Caprolactone A;Epsilon-caprolactone;Hexamethylene oxide, 2-oxo-;Hexanoic acid, 6-hydroxy-, e-lactone;Nyrim 1 Additive 6;Placcel M;Tone ECEQ;Tone Monomer EC;e-Caprolactone;e-Hexanolactone; |
| EINECS: | 207-938-1 |
| Density: | 1.022 g/cm3 |
| Melting Point: | -1 °C |
| Boiling Point: | 225.393 °C at 760 mmHg |
| Flash Point: | 84.805 °C |
| Solubility: | >1000 mg/L (20 °C) in water |
| Appearance: | Clear colorless liquid, yellowing on ageing |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 37/38-41-36/38 |
| Safety: | 26-39-37/39 |
| PSA: | 26.30000 |
| LogP: | 1.10360 |
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| Conditions | Yield |
|---|---|
| With soluble asphaltene oxide In methanol at 50℃; for 24h; | 100% |
| tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene for 10h; Heating; | 94% |
| With molecualar sevies 4A; tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene at 120℃; for 10h; | 94% |
| Conditions | Yield |
|---|---|
| With Fe(AAEMA)3; oxygen; isobutyraldehyde In 1,2-dichloro-ethane under 760 Torr; for 36h; Ambient temperature; | 100% |
| With borax; dihydrogen peroxide; N-benzyl-N,N,N-triethylammonium chloride In water; benzene at 55℃; for 24h; | 100% |
| With bismuth(lll) trifluoromethanesulfonate In dichloromethane at 20℃; for 0.5h; Baeyer-Villiger oxidation; | 100% |
| Conditions | Yield |
|---|---|
| With Geotrichum candidum CCT 1205 whole cells In aq. phosphate buffer at 28℃; for 4h; pH=6.5; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; | 100% |
| With sodium hydrogencarbonate; 3-chloro-benzenecarboperoxoic acid; cyclic chromate ester C7H14CrO4 In dichloromethane Ambient temperature; | 93% |
| With dihydrogen peroxide In water at 20℃; for 7h; Baeyer-Villiger-type reaction; | 92% |
| Conditions | Yield |
|---|---|
| With Geotrichum candidum CCT 1205 whole cells In aq. phosphate buffer at 28℃; for 5h; pH=6.5; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; | 100% |
| With benzyl(3,5-bis(trifluoromethyl)phenyl)selenoxide; dihydrogen peroxide In dichloromethane at 22.85℃; for 24h; Baeyer-Villiger oxidation; | 94% |
| With dihydrogen peroxide In neat (no solvent) at 20℃; for 6h; Baeyer-Villiger Ketone Oxidation; Green chemistry; |
| Conditions | Yield |
|---|---|
| With Geotrichum candidum CCT 1205 whole cells In aq. phosphate buffer at 28℃; for 24h; pH=6.5; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; | A n/a B 100% C n/a |
| Conditions | Yield |
|---|---|
| With oxygen In 1,2-dichloro-ethane at 50℃; for 5h; Catalytic behavior; Reagent/catalyst; Temperature; Time; | A 100% B 100% |
| Conditions | Yield |
|---|---|
| at 60℃; under 150.015 Torr; for 4h; Pressure; | 99.2% |
| With acetone | |
| at 50℃; for 0.13h; Temperature; |
| Conditions | Yield |
|---|---|
| With 1,1'-bis-(diphenylphosphino)ferrocene; [RhCl2(p-cymene)]2; potassium carbonate In 4-methyl-2-pentanone for 0.5h; Inert atmosphere; Reflux; | 99% |
| With sodium bromite In water; acetic acid for 10h; Ambient temperature; | 84% |
| With barium manganate In acetonitrile at 150℃; for 1h; Microwave irradiation; | 84% |
- 1191-25-9
6-Hydroxyhexanoic acid
A
- 502-44-3
hexahydro-2H-oxepin-2-one
B
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1,8-dioxa-cyclotetradecane-2,9-dione
| Conditions | Yield |
|---|---|
| With p-nitrobenzoic anhydride; scandium tris(trifluoromethanesulfonate) In tetrahydrofuran; acetonitrile for 5h; Heating; Yields of byproduct given; | A 99% B n/a |
| Conditions | Yield |
|---|---|
| With wild-type cyclohexanone monooxygenase; Thermoanaerobacter ethanolicus In aq. buffer at 30℃; for 48h; Catalytic behavior; Reagent/catalyst; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; | 99% |
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Consensus Reports
Specification
The IUPAC name of 6-Hexanolactone is oxepan-2-one. With the CAS registry number 502-44-3, it is also named as Hexamethylene oxide, 2-oxo-. The product's categories are Lactones & Lactides (for High-Performance Polymer Research); Functional Materials; Reagent for High-Performance Polymer Research. It is clear colorless liquid, yellowing on ageing which is unstable, flammable, aggregation and miscible with most organic solvents. It can not contact with inorganic acids, organic acids, alkali, acid, alkaline salts, water, steam, copper and zinc when storing. Additionally, the container should be filled with nitrogen.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.422; (4)ACD/LogD (pH 7.4): 0.422; (5)ACD/BCF (pH 5.5): 1.233; (6)ACD/BCF (pH 7.4): 1.233; (7)ACD/KOC (pH 5.5): 40.437; (8)ACD/KOC (pH 7.4): 40.437; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.439; (13)Molar Refractivity: 29.406 cm3; (14)Molar Volume: 111.733 cm3; (15)Polarizability: 11.658×10-24 cm3; (16)Surface Tension: 32.219 dyne/cm; (17)Enthalpy of Vaporization: 46.191 kJ/mol; (18)Vapour Pressure: 0.087 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 114.06808; (21)MonoIsotopic Mass: 114.06808; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 8; (24)Complexity: 88.5.
Preparation of 6-Hexanolactone: Using acetaldehyde as raw materials and ethyl acetate as solvent. First, peracetic acid (Ⅰ)can be obtained by oxidation of ozone. And then, Ⅰ react with cyclohexanone to get crude product. After vacuum distillation, we can get the qualified product.
2CH3CHO+O2→.gif){kind=small}
(Ⅰ)
Ⅰ+cyclohexanone→this product +CH3COOH+CH3CHO
Uses of 6-Hexanolactone: The great majority of caprolactone is consumed, often in situ, as a precursor to caprolactam. It is also a monomer used in the manufacture of highly specialised polymers. Ring-opening polymerization, for example, gives polycaprolactone. In addition, this chemical is mainly used in the production of synthetic rubber, synthetic fiber and synthetic resin. Besides, it can react with 6-methyl-2-phenyl-[1,3]oxazin-4-one to get 6-methyl-2-(2-oxo-oxepan-3-yl)-2-phenyl-2,3-dihydro-[1,3]oxazin-4-one. This reaction needs reagent LDA and solvent tetrahydrofuran at temperature of -70 °C. The reaction time is 2 hours. The yield is 80%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. And it also has risk of serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:C1CCC(=O)OCC1
2. InChI:InChI=1/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2
3. InChIKey:PAPBSGBWRJIAAV-UHFFFAOYAG
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1300mg/kg (1300mg/kg) | JNCI, Journal of the National Cancer Institute. Vol. 62, Pg. 911, 1979. | |
| rabbit | LD50 | skin | 5990uL/kg (5.99mL/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. | |
| rat | LD50 | oral | 4290mg/kg (4290mg/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. |