Butyl levulinate (HCID 16331)

이름 및 식별자

우선 이름: Butyl levulinate
IUPAC: butyl 4-oxopentanoate
현지명: 르블르닉산노르말부틸에스테르
영어명: Butyl levulinate
분자식: C9H16O3
분자량: 172.22

이름 및 동의어

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

이름 더 보기

르블르닉산노르말부틸에스테르레불린산 뷰틸NBLFEMA 2207FEMA 22073Butyl levuliteBUTYLLAEVULATEButyl LevuhnateButyl leulinatebutyllaevulinate

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 7
무거운 원자 수: 12
형식 전하: 0
복잡도: 152

실험 및 물리화학적 성질

Density · 2건

0.967-0.977

0.9735 @ 20°C

Solubility · 2건

slightly soluble in water; soluble in oil and alcohol

(in ethanol)

Boiling Point · 3건

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 · 2건

1225

1760

물리화학적 성질

끓는 점: 106 · 106-108 °C5.5 mm Hg(lit.)
밀도: 0.974 g/mL · 0.974 g/mL at 25 °C(lit.)
증기압: 5 Pa · 5Pa at 25℃
FEMA: 2207 · 2207 | BUTYL LEVULINATE
굴절률: 20 · n20/D 1.427(lit.)
인화점: 197 °F · 197 °F
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
Specific Gravity: 0.974 · 0.974
냄새: 100 %에서 · 100.00%에서. 과일 향이 나는 허브 왁스 캐러멜 풍미
냄새 유형: 약초
생물학적 소스: synthetic
수용성: 물에 약간 용해됩니다.
JECFA Number: 608 · 608
화장품 원료 기능: 용제피부 컨디셔닝 - 보습제향수
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℃
표면장력: 31.37 mN/m · 31.37mN/m at 293.15K
NIST: 4 · Pentanoic acid, 4-oxo-, butyl ester(2052-15-5)
EPA: Butyl levulinate (2052-15-5)

화학적 성질

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

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

Regulatory Information · 4건

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%)

안전 및 보호

Protective Action Criteria (PAC) · 3건

15 [mg/m3]

170 [mg/m3]

990 [mg/m3]

규제 정보

Regulatory Information · 4건

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

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: OI1695000
HS 번호: 29183000
hazard_code: Xi
safety_code: 24/25
기존화학 물질: KE-27629
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm；Extracellular

용도 및 제조

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

Use Classification · 4건

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

응용 분야

용도Butyl 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.