Butyl levulinate (HCID 16331)

名称と識別子

優先名称: Butyl levulinate
IUPAC: butyl 4-oxopentanoate
現地名: レブリン酸ブチル
英語名: Butyl levulinate
分子式: C9H16O3
分子量: 172.22

名称と別名

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

名称をさらに表示

レブリン酸ブチル4-オキソペンタン酸ブチル3-アセチルプロパン酸ブチル4-オキソ吉草酸ブチルレベリン酸-N-ブチルエステルレベリン酸Nブチルエステルブチル 4-オキソペンタノアートNBLFEMA 2207FEMA 22073Butyl levuliteBUTYLLAEVULATEButyl LevuhnateButyl leulinatebutyllaevulinate

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

データベース識別子

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

物性

構造計算による物性

XLogP: 1
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 7
重原子数: 12
形式電荷: 0
複雑度: 152

実験および物理化学的性質

Density · 2 件

0.967-0.977

0.9735 @ 20°C

Solubility · 2 件

slightly soluble in water; soluble in oil and alcohol

(in ethanol)

Boiling Point · 3 件

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 件

1225

1760

物理化学的性質

沸点: 106 · 106-108 °C5.5 mm Hg(lit.)
比重(密度): 0.974 g/mL · 0.974 g/mL at 25 °C(lit.)
蒸気圧: 5 Pa · 5Pa at 25℃
FEMA: 2207 · 2207 | BUTYL LEVULINATE
屈折率: 20 · n20/D 1.427(lit.)
闪点: 197 °F · 197 °F
貯蔵温度: 2 · 2-8°C
外見: clear liquid
色: Colorless to Almost colorless
比重: 0.974 · 0.974
臭い (Odor): 100 %で。フルーティ · 100.00%で。フルーティハーブワックス状キャラメルセイボリー
においのタイプ: ハーブ
由来生物: synthetic
水溶解度: 水にわずかに溶ける。
JECFA Number: 608 · 608
化粧品成分の機能: 溶媒皮膚コンディショニング剤 - 保湿剤香料
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℃
表面張力: 31.37 mN/m · 31.37mN/m at 293.15K
CAS データベース: 2052 · 2052-15-5(CAS DataBase Reference)
NISTの化学物質情報: 4 · Pentanoic acid, 4-oxo-, butyl ester(2052-15-5)
EPAの化学物質情報: Butyl levulinate (2052-15-5)

化学的性質

化学的特性Butyl levulinate has a sweet and slightly pungent caramellic odor with fruity undertones; mild sweet caramellicherbaceous taste; bitter taste.

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Regulatory Information · 4 件

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%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

15 [mg/m3]

170 [mg/m3]

990 [mg/m3]

法規制情報

Regulatory Information · 4 件

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

安全データ

wgk: 2
tsca: TSCA listed
rtecs: OI1695000
hs_code: 29183000
化審法: (2)-1505
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular

用途と製造

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

Use Classification · 4 件

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

応用分野

用途有機合成原料。

使用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.