부틸락테이트
n-부틸락테이트 · 노말-부틸락테이트 · 부틸락테이트 · 뷰틸 젖산염 · FEMA 2205 · N-BUTYL LACTATE · BUTYL 2-HYDROXYPROPANOATE · 2-Propanoic Acid
식별자 및 물리적 특성
| CAS No. | 138-22-7 |
|---|---|
| 분자식 | C7H14O3 |
| 평균 분자량 | 146.18 g/mol |
| 단동위원소 질량 | 146.09429431 g/mol |
| SMILES | CCCCOC(=O)C(C)O |
| InChIKey | MRABAEUHTLLEML-UHFFFAOYSA-N |
| PubChem CID | 8738 |
| ChEMBL | CHEMBL3183988 |
| ChEBI | CHEBI:169137 |
| EC No. | 205-316-4 |
| DTXSID | DTXSID7042196 |
| 현지명 | 부틸락테이트 |
화학 및 물리적 성질
| XLogP | 1.1 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 101 |
| 물질 분류 | Flammable agents - 2nd degree |
| Solvents | Solvents -> Esters (<C12) |
| 화장품 | Cosmetic ingredients (Butyl Lactate) -> CIR (Cosmetic Ingredient Review)Solvent |
| 향료 | Fragrance Ingredient (Butyl lactate) -> IFRA transparency List |
| 냄새 | Mild, transient odor100.00%에서. 녹색 과일 사과 키위 멜론 껍질 젖산 왁스 같은 포도주 같은 사과 피부 비눗물 |
| 식품 첨가물 | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.98 (USCG, 1999) - Less dense than waterwill float0.9744 g/cu cm at 27 °C0.974-0.9840.984 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| Color/Form | Water-white, stable liquidClear, colorless to white liquid |
| 용해도 | Slight (NIOSH, 2024)Miscible with many lacquer solvents, diluents, oils, slightly soluble in waterVery soluble in ethyl ether, ethanolIn water, 3.846X10+4 mg/L at 20 °C40 mg/mL at 20 °Cslightly soluble in watersoluble in organic solvents, oils |
| 인화점 | 160 °F (USCG, 1999)160 °F (closed cup)157 °F |
| 끓는 점 | 370 °F at 760 mmHg (USCG, 1999)77 °C at 10 mm Hg186.00 °C. @ 760.00 mm Hg185-187 °C76 °C (6 mm Hg)185-187 °C (lit.) |
| 녹는점 | -28 °C (lit.) |
| 증기 밀도 | 5.04 (vs air) |
| 증기압 | 0.4 mm Hg ( 20 °C) |
| 굴절률 | n20/D 1.421(lit.) |
| FEMA | 2205 | BUTYL LACTATE |
| 저장 조건 | Sealed in dry,Room Temperature |
| pKa(산도 계수) | 13.06±0.20(Predicted) |
| 물리적 상태 | 액체 |
| 색상 | 무색의 |
| 향취 유형 | 녹색 |
| 용해도 | 42g/L(25℃) |
| JECFA Number | 932 |
| 헨리 상수 | 4.9×100 mol/(m3Pa) at 25℃, HSDB (2015) |
| 화장품 원료 기능 | 향기용제 |
| InChI | 1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3 |
| InChIKey | MRABAEUHTLLEML-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)C(C)O |
| LogP(분배 계수) | 0.88 |
| NIST | Propanoic acid, 2-hydroxy-, butyl ester(138-22-7) |
| EPA | n-Butyl lactate (138-22-7) |
화학적 성질
Butyl lactate has a faintly sweet, pleasant odor with buttery, creamy, milky, sweet, mushroom undertones. Two optically active and one racemic form of butyl lactate are known.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.3% (5 of 1950) of reports.DangerH315 (98.7%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 1950 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Propanoic acid, 2-hydroxy-, butyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Propanoic acid, 2-hydroxy-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-hydroxy-, 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)n-Butyl lactate: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 기타 안전 정보 | IMAP assessments - Propanoic acid, 2-hydroxy-, butyl ester: Human health tier I assessment |
| 운송 라벨(DOT) | Combustible Liquid |
| 화재 위험 | Combustible. Extinguish with dry chemical, CO2, or alcohol foam. Use water spray to "knock down" vapors and cool exposed containers. (USCG, 1999) |
| 화재 가능성 | Flammable when exposed to heat or flame |
| 건강 유해성 | VAPOR: Headache, coughing, possible sleepiness, nausea or vomiting, or dizziness may result. LIQUID: Irritating to skin and eyes. (USCG, 1999) |
| 유해성 요약 | Workers exposed to n-butyl lactate complained of headaches and drowsiness. [ACGIH] Liquid is irritating to the skin and eyes. [CAMEO] |
| 운송 번호 및 가이드(DOT) | 1993 128(combustible liquid, n.o.s.) |
| 반응성 그룹 | Alcohols and Polyols |
용도
출처
Reported found in cognac, cider and white wine.
용도
n-Butyl lactate is used as a food and feed additive.
일반 설명
A clear colorless liquid with a mild odor. Flash point 168°F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, and to make other chemicals.
제조 및 합성 방법
생산 방법
n-Butyl lactate may be prepared via esterification of lactic acid and n-butyl alcohol.
제조 방법
The racemic d-form is prepared by reacting zinc ammonium l-lactate with n-butyl alcohol in the presence of concentrated H2SO4; the l-form is prepared by reacting zinc ammonium d-lactate with n-butyl alcohol in the presence of HCl; the racemic form is prepared by several methods, one being from calcium or sodium lactate and n-butyl alcohol in benzene in the presence of H2SO4, with subsequent azeotropic distillation of the mixture.