Butyl levulinate (HCID 16331)

Namen und Bezeichner

Bevorzugter Name: Butyl levulinate
IUPAC: butyl 4-oxopentanoate
Lokaler Name: N-Butyl-4-oxopentanoat
Englischer Name: Butyl levulinate
Summenformel: C9H16O3
Molmasse: 172.22

Namen und Synonyme

Butyl levulinateButyl 4-oxopentanoate2052-15-5n-Butyl levulinatePentanoic acid, 4-oxo-, butyl esterButyl laevulinaten-Butyl laevulinateLEVULINIC ACID, BUTYL ESTERButyl 4-ketovalerateButyl acetylpropionate4-Ketopentanoic acid butyl esterFEMA No. 2207

Weitere Namen anzeigen

NBLFEMA 2207FEMA 22073Butyl levuliteBUTYLLAEVULATEButyl LevuhnateButyl leulinatebutyllaevulinate

NSC 78451DTXSID3038800EINECS 218-143-4UNII-OI56208RTBLevulinic acid n-butyl esterBRN 1768453OI56208RTBAI3-00518

Datenbank-Bezeichner

CAS: 2052-15-5
PubChem CID: 16331
DTXSID: DTXSID3038800
ChEMBL: CHEMBL3188634
ChEBI: CHEBI:171935
UNII: OI56208RTB
EC Number: 218-143-4
Nikkaji: J95.002E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 7
Schwere Atome: 12
Formalladung: 0
Komplexität: 152

Experimentelle und physikochemische Eigenschaften

Density · 2 Einträge

0.967-0.977

0.9735 @ 20°C

Solubility · 2 Einträge

slightly soluble in water; soluble in oil and alcohol

(in ethanol)

Boiling Point · 3 Einträge

106.00 to 108.00 °C. @ 5.50 mm Hg

238 °C

237.5 °C @760 [mm Hg]

Refractive Index1.423-1.433

Physical Descriptioncolourless or straw-colored liquid; sweet and slightly pungent caramellic odour with fruity undertones; mild sweet caramellic-herbaceous taste; bitter taste

Kovats Retention Index · 2 Einträge

1225

1760

Physikochemische Eigenschaften

Siedepunkt: 106 · 106-108 °C5.5 mm Hg(lit.)
Dichte: 0.974 g/mL · 0.974 g/mL at 25 °C(lit.)
Dampfdruck: 5 Pa · 5Pa at 25℃
FEMA: 2207 · 2207 | BUTYL LEVULINATE
Brechungsindex: 20 · n20/D 1.427(lit.)
Flammpunkt: 197 °F · 197 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
Wichte: 0.974 · 0.974
Geruch (Odor): 100 % · at 100.00 %. fruity herbal waxy caramel savory
Geruchsart: herbal
Biologische Quelle: synthetic
Wasserlöslichkeit: Slightly soluble in water.
JECFA Number: 608 · 608
Kosmetik-Inhaltsstoffe Funktionen: 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: 1.435 at · 1.435 at 20℃
Oberflächenspannung: 31.37 mN/m · 31.37mN/m at 293.15K
CAS Datenbank: 2052 · 2052-15-5(CAS DataBase Reference)
NIST chemische Informationen: 4 · Pentanoic acid, 4-oxo-, butyl ester(2052-15-5)
EPA chemische Informationen: Butyl levulinate (2052-15-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 72.8% (91 of 125) of all reports.

Warning

H315 (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.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Pentanoic acid, 4-oxo-, butyl ester

Pentanoic 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/16413

Pentanoic acid, 4-oxo-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard

EPA Safer ChemicalChemical: Butyl levulinate； Green 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 CategoriesSkin Irrit. 2 (27.2%)；Eye Irrit. 2 (27.2%)

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

15 [mg/m3]

170 [mg/m3]

990 [mg/m3]

Regulatorische Informationen

Regulatory Information · 4 Einträge

Chemical: Pentanoic acid, 4-oxo-, butyl ester

Pentanoic 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/16413

Pentanoic acid, 4-oxo-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29183000
RTECS-Nr.: OI1695000
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm；Extracellular

Verwendung und Herstellung

U.S. Production2023: <50,000 lb；2022: <50,000 lb；2021: 50,000 - <250,000 lb；2020: <50,000 lb

Use Classification · 4 Einträge

EPA Safer Chemical Functional Use Classes -> Solvents

Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationPentanoic acid, 4-oxo-, butyl ester: ACTIVE

Anwendungen

VerwendenButyl 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.