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| CAS No.: | 624-54-4 |
|---|---|
| Name: | N-PENTYL PROPIONATE |
| Molecular Structure: | |
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|
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| Formula: | C8H16 O2 |
| Molecular Weight: | 144.214 |
| Synonyms: | Propionicacid, pentyl ester (6CI,7CI,8CI); Amyl propanoate; Amyl propionate; NSC 7931;Pentyl propanoate; Pentyl propionate; n-Amyl propionate; n-Pentyl propanoate;n-Pentyl propionate |
| Density: | 0.873 g/mL at 25 °C(lit.) |
| Melting Point: | -75 °C |
| Boiling Point: |
169 °C(lit.) |
| Flash Point: | 133 °F |
| Solubility: | 706.7mg/L(20 oC) |
| Appearance: | CLEAR COLOURLESS LIQUID |
| Hazard Symbols: | F |
| Risk Codes: | 10 |
| Safety: | Low toxicity by ingestion and skin contact. An eye irritant. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 26.30000 |
| LogP: | 2.12980 |
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| Conditions | Yield |
|---|---|
| With Rhizomucor miehei lipase In n-heptane at 40℃; for 24h; Enzymatic reaction; | 96.8% |
| With sodium hydrogen sulfate for 0.7h; Esterification; Heating; | 88.5% |
| With di-isopropyl ether; toluene-4-sulfonic acid for 12h; | 79.5% |
| Conditions | Yield |
|---|---|
| With lipase B from Candida sp. expressed in Aspergillus niger In aq. buffer for 20h; pH=7.2; Green chemistry; Enzymatic reaction; | 95.5% |
| Conditions | Yield |
|---|---|
| With zinc In benzene for 0.1h; Esterification; | 90% |
| Conditions | Yield |
|---|---|
| With Aliquat 336 at 120℃; | 85% |
| Conditions | Yield |
|---|---|
| pyridine; dicobalt octacarbonyl at 160℃; under 90009 Torr; for 2.5h; Kinetics; | |
| With bis(acetylacetonato)palladium(II); 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine); toluene-4-sulfonic acid at 80℃; for 20h; Autoclave; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With H5V2Mo10O40*34H2O In sulfolane at 80℃; under 750.075 Torr; for 5h; Reactivity; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With AFL838 recombinant BVMO from Aspergillus flavus NRRL3357 In methanol at 20℃; for 2h; pH=8; Reagent/catalyst; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; regioselective reaction; | |
| With D-Glucose; Aspergillus flavus Baeyer-Villiger monooxygenaseAFL838; nicotinamide adenine dinucleotide phosphate In aq. buffer at 20℃; for 8h; pH=8; Catalytic behavior; Kinetics; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; regioselective reaction; |
| Conditions | Yield |
|---|---|
| With D-(+)-glucose In aq. buffer at 15℃; for 16h; Overall yield = 44.3 %; | |
| With glucose dehydrogenase; D-glucose; potassium chloride; NADPH In aq. buffer at 30℃; pH=8.5; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; regioselective reaction; |
| Conditions | Yield |
|---|---|
| Heating; |
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Chemistry
Molecular Formula: C8H16O2
Molar mass: 144.21 g/mol
EINECS: 210-852-7
Density: 0.878 g/cm3
Flash Point: 52.4 °C
Index of Refraction: 1.412
Boiling Point: 168.7 °C at 760 mmHg
Vapour Pressure: 1.6 mmHg at 25°C
Melting point: -75 °C
Appearance: Colorless liquid with an apple-like odor
Structure of Amyl propanoate (624-54-4):
XLogP3-AA: 2.4
H-Bond Donor: 0
H-Bond Acceptor: 2
SMILES: O=C(OCCCCC)CC
InChI: InChI=1/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3
InChIKey: TWSRVQVEYJNFKQ-UHFFFAOYAA
Std. InChI: InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3
Std. InChIKey: TWSRVQVEYJNFKQ-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | eye-rbt 100 mg MLD | JACTDZ Journal of the American College of Toxicology. 1 (1992),197. | ||
| 2. | orl-rat LD50:>14 g/kg | JACTDZ Journal of the American College of Toxicology. 1 (1992),197. | ||
| 3. | skn-rbt LD50:>14 g/kg | JACTDZ Journal of the American College of Toxicology. 1 (1992),197. |
Carcinogenicity of Amyl propanoate (624-54-4) hasn't been listed as a carcinogen by NTP, IARC,ACGIH, or CA Prop 65. And its toxicological properties have not been fully investigated.
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Low toxicity by ingestion and skin contact. An eye irritant. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
Risk Statements:
10: Flammable
Safety Statements:
23: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
24: Avoid contact with skin
Specification
Amyl propanoate (624-54-4) also can be called Propanoic acid, pentyl ester ; n-Amyl propionate ; Pentyl propanoate ; n-Pentyl propanoate and n-Pentyl propionate .It is an ester.Heat is also generated by the interaction of esters with caustic solutions.It is hazardous,so the first aid measures and others should be known.Such as: When on the skin: first,should flush skin with plenty of water immediatelyfor at least 15 minutes while removing contaminated clothing. Secondly,Get shoesmedical aid . Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids.Then get medical aid soon.While ,it's Inhaled: Remove from exposure and move to fresh air immediately.Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product : Do not induce vomiting.If victim is conscious and alert, give 2-4 cupfuls of milk or water.If conscious drink water, then induce vomiting. If unconscious, immediately take victim to a physician and do not attempt to induce vomiting.And get medical aid immediately.
In addition, Amyl propanoate (624-54-4) can be stable under normal temperature and pressure conditions.It is not compatible with strong oxidizing agents, and you must not take it with excess heat, strong oxidants and incompatible materials.And also prevent it to broken down into hazardous decomposition products: irritating and toxic fumes and gases, carbon dioxide, carbon monoxide.