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Cas Database |
| Name |
Pentyl butyrate |
EINECS | 208-739-2 |
| CAS No. | 540-18-1 | Density | 0.863 |
| PSA | 26.30000 | LogP | 2.51990 |
| Solubility | 174.1mg/L(20 oC) | Melting Point |
-73.2° |
| Formula | C9H18 O2 | Boiling Point | 184-188 ºC(lit.) |
| Molecular Weight | 158.241 | Flash Point | 154 ºF |
| Transport Information | N/A | Appearance | colourless to pale yellow liquid |
| Safety | Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. | Risk Codes | R36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
|
| Synonyms |
Butyricacid, pentyl ester (6CI,7CI,8CI); 1-Pentyl butyrate; Amyl butyrate; NSC 7935;Pentyl butanoate; Pentyl butyrate; n-Amyl butyrate; n-Pentyl butanoate;n-Pentyl butyrate; n-Pentyl n-butyrate |
Article Data | 21 |
Pentyl butyrate Synthetic route
| Conditions | Yield |
|---|---|
| With salicylic acid resin supported FeCl3 In benzene at 125℃; for 2.05h; | 97.2% |
| With Rhizomucor miehei lipase In n-heptane at 40℃; for 24h; Enzymatic reaction; | 96.2% |
| With DOOl-AlCl3 superacid resin for 4h; Heating; | 91% |
| Conditions | Yield |
|---|---|
| With cesium fluoride In acetonitrile at 82℃; | 5% |
| Conditions | Yield |
|---|---|
| 4 A molecular sieve; pig pancreatic lipase In tetrahydrofuran for 24h; Heating; | A 91 % Chromat. B n/a |
| Conditions | Yield |
|---|---|
| With cutinase (Fusarium solani expressed in E. Coli) at 50℃; Rate constant; transesterification at different water activities; | |
| With cutinase (Fusarium solani expressed in E. Coli) at 50℃; Rate constant; microwave effect on transesterification at different water activities; |
| Conditions | Yield |
|---|---|
| With phosphite dehydrogenase; Cyanidioschyzon merolae strain 10D (NIES-1332) Baeyer-Villiger monooxygenase; Phosphate; NADPH In 1,4-dioxane at 25℃; pH=7.5; Reagent/catalyst; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; regioselective reaction; |
| Conditions | Yield |
|---|---|
| With baeyer-villiger monooxygenases 2 In ethanol at 24℃; for 24h; Reagent/catalyst; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; | A n/a B n/a |
| Conditions | Yield |
|---|---|
| With phosphate buffer; pig pancreatic lipase; pentan-3-yl butyrate In water Product distribution; enzymatic discrimination of esters; |
Pentyl butyrate Chemical Properties
Chemistry informtion about Pentyl butyrate (540-18-1) is:
IUPAC Name: Pentyl butanoate
Synonyms: 1-Pentyl butyrate ; 1-pentylbutanoate ; 1-pentylbutyrate ; amylbutyrates ; Butanoic acid, pentyl ester ; Butanoicacid,pentylester ; Butyric acid, pentyl ester ; butyricacid,pentylester
MF: C9H18O2
MW: 158.24
EINECS: 208-739-2
Density: 0.876 g/cm3
Flash Point: 67.2 °C
Boiling Point: 188.1 °C at 760 mmHg
Enthalpy of Vaporization: 42.43 kJ/mol
Vapour Pressure: 0.608 mmHg at 25°C
Refractive Index: n20/D 1.41(lit.)
FEMA:2059
Merck:604
Following is the molecular structure of Pentyl butyrate (540-18-1) is:
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Pentyl butyrate Uses
Pentyl butyrate (540-18-1) can be used to make plastics.Also, it is used as an additive in cigarettes.
Pentyl butyrate Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
| guinea pig | LD50 | oral | 11950mg/kg (11950mg/kg) | Behavioral: somnolence (general depressed activity) behavioral: ataxia | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |
| rat | LD50 | oral | 12210mg/kg (12210mg/kg) | Behavioral: somnolence (general depressed activity) skin and appendages (skin): hair: other | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |
Pentyl butyrate Consensus Reports
Reported in EPA TSCA Inventory.
Pentyl butyrate Safety Profile
Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes:
Xi: Irritant
Risk Statements:
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements:
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
RIDADR:2620
WGK Germany:3
RTECS:ET5956000
HazardClass:3.2
PackingGroup:III
Pentyl butyrate Specification
General Description about Pentyl butyrate (540-18-1),it is a colorless liquid. Less dense than water. May emit acrid fumes and irritating smoke when burned.
Air & Water Reactions: Flammable. Soluble in water.
Reactivity Profile: Pentyl butyrate (540-18-1) is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Health Hazard: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
Fire Hazard: Highly flammable: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.
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