HuagongsheHuagongshe Chemistry Print Report · For research reference only
Butyl levulinate
NBL · PENTANOIC ACID, 4-OXO-, BUTYL ESTER · FEMA 2207 · FEMA 22073 · Butyl levulite · BUTYLLAEVULATE · Butyl Levuhnate · Butyl leulinate
Identifiers & Physical Properties
| CAS No. | 2052-15-5 |
|---|---|
| Molecular formula | C9H16O3 |
| Average molar mass | 172.22 g/mol |
| Monoisotopic mass | 172.10994437 g/mol |
| SMILES | CCCCOC(=O)CCC(C)=O |
| InChIKey | ISBWNEKJSSLXOD-UHFFFAOYSA-N |
| PubChem CID | 16331 |
| ChEMBL | CHEMBL3188634 |
| ChEBI | CHEBI:171935 |
| EC No. | 218-143-4 |
| DTXSID | DTXSID3038800 |
Chemical & Physical Properties
| XLogP | 1 |
|---|---|
| Topological polar surface area | 43.4 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 7 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 152 |
| Density | 0.967-0.9770.9735 @ 20°C0.974 g/mL at 25 °C(lit.) |
| Solubility | slightly soluble in watersoluble in oil and alcohol(in ethanol)Slightly soluble in water. |
| Boiling point | 106.00 to 108.00 °C. @ 5.50 mm Hg238 °C237.5 °C @760 [mm Hg]106-108 °C5.5 mm Hg(lit.) |
| Refractive index | 1.423-1.433n20/D 1.427(lit.) |
| Physical Description | colourless or straw-colored liquidsweet and slightly pungent caramellic odour with fruity undertonesmild sweet caramellic-herbaceous tastebitter taste |
| Kovats Retention Index | 12251760 |
| Vapor pressure | 5Pa at 25℃ |
| FEMA | 2207 | BUTYL LEVULINATE |
| FLAVIS Number | 09.436 | Butyl 4-oxovalerate |
| Flash point | 197 °F |
| Storage conditions | 2-8°C |
| Physical state | clear liquid |
| Color | Colorless to Almost colorless |
| Specific gravity | 0.974 |
| Odor | at 100.00 %. fruity herbal waxy caramel savory |
| Odor type | herbal |
| Biological source | synthetic |
| JECFA Number | 608 |
| Cosmetics Ingredients Functions | SOLVENTSKIN CONDITIONING - EMOLLIENTPERFUMING |
| InChI | 1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3 |
| InChIKey | ISBWNEKJSSLXOD-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)CCC(C)=O |
| LogP (partition coefficient) | 1.435 at 20℃ |
| Surface tension | 31.37mN/m at 293.15K |
| Substances Added to Food (formerly EAFUS) | BUTYL LEVULINATE |
| FDA 21 CFR | 172.515 |
| CAS DataBase Reference | 2052-15-5(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | OI56208RTB |
| NIST Chemistry Reference | Pentanoic acid, 4-oxo-, butyl ester(2052-15-5) |
| EPA Substance Registry System | Butyl levulinate (2052-15-5) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, multi-purpose combination respirator cartridge (US) |
| Hazard symbols | Xi |
| Safety statements (S) | 24/25 |
| Water hazard class (WGK) | 2 |
| RTECS number | OI1695000 |
| Hazard Note | Irritant |
| TSCA inventory status | TSCA listed |
| Customs code | 29183000 |
| Storage class | 10 - Combustible liquids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2 |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 72.8% (91 of 125) of all reports.WarningH315 (27.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (27.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 125 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 91 of 125 reports by companies.There is 1 notification provided by 34 of 125 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | Chemical: Pentanoic acid, 4-oxo-, butyl esterPentanoic acid, 4-oxo-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanoic acid, 4-oxo-, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16413Pentanoic acid, 4-oxo-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| EPA Safer Chemical | Chemical: Butyl levulinateGreen half-circle - The chemical is expected to be of low concern based on experimental and modeled data. Additional data would strengthen EPA's confidence in the chemical's safer status. |
| Hazard Classes and Categories | Skin Irrit. 2 (27.2%)Eye Irrit. 2 (27.2%) |
| Protective Action Criteria (PAC) | 15 [mg/m3]170 [mg/m3]990 [mg/m3] |
| Personal protective equipment (PPE) | Eyeshields, Gloves, multi-purpose combination respirator cartridge (US) |
| Water hazard class (WGK) | 2 |
| TSCA inventory status | TSCA listed |
| RTECS number | OI1695000 |
| Customs code | 29183000 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 24/25 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H315-H319 |
| REACH registrations | Active |
| Hazard class | Eye Irrit. 2Skin Irrit. 2 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
Applications & Uses
Uses
Butyl 4-Oxopentanoate is used in preparation and application of magnetic nano-solid acid catalyst iron oxide-polydopamine-sulfonic acid
Uses
Butyl levulinate can be used in flavor compositions for imitation Butter, Rum, and in various fruit flavors, "Tutti-frutti", etc. Concentration is usually mere traces (a few ppm. ) in the finished product.