Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
르블르닉산노르말부틸에스테르
르블르닉산노르말부틸에스테르 · 레불린산 뷰틸 · NBL · PENTANOIC ACID, 4-OXO-, BUTYL ESTER · FEMA 2207 · FEMA 22073 · Butyl levulite · BUTYLLAEVULATE
식별자 및 물리적 특성
| CAS No. | 2052-15-5 |
|---|---|
| 분자식 | C9H16O3 |
| 평균 분자량 | 172.22 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 르블르닉산노르말부틸에스테르 |
화학 및 물리적 성질
| XLogP | 1 |
|---|---|
| 극성 표면적 | 43.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 152 |
| 밀도 | 0.967-0.9770.9735 @ 20°C0.974 g/mL at 25 °C(lit.) |
| 용해도 | slightly soluble in watersoluble in oil and alcohol(in ethanol) |
| 끓는 점 | 106.00 to 108.00 °C. @ 5.50 mm Hg238 °C237.5 °C @760 [mm Hg]106-108 °C5.5 mm Hg(lit.) |
| 굴절률 | 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 |
| 증기압 | 5Pa at 25℃ |
| FEMA | 2207 | BUTYL LEVULINATE |
| 인화점 | 197 °F |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색 내지 거의 무색 |
| 비중 | 0.974 |
| 냄새 | 100.00%에서. 과일 향이 나는 허브 왁스 캐러멜 풍미 |
| 향취 유형 | 약초 |
| 생물학적 소스 | synthetic |
| 용해도 | 물에 약간 용해됩니다. |
| JECFA Number | 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(분배 계수) | 1.435 at 20℃ |
| 표면장력 | 31.37mN/m at 293.15K |
| NIST | 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 | 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. |
|---|---|
| 규제 정보 | 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] |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | OI1695000 |
| 관세 코드 | 29183000 |
| 위험 표시 | Xi |
| 안전 문구(S) | 24/25 |
| 기존화학 물질 | KE-27629 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
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.