2-메틸부티랄데이히드
2-메틸뷰틸알데하이드 · 2-메틸부티랄데이히드 · 2-메틸뷰티르알데하이드 · 2-메틸부티르알데히드 · 2-METHYLBUTANAL · Butanal,2-methyl- · α-Methylbutanal · FEMA 2691
식별자 및 물리적 특성
| CAS No. | 57456-98-1 |
|---|---|
| 분자식 | C5H10O |
| 평균 분자량 | 86.13 g/mol |
| 단동위원소 질량 | 86.07316494 g/mol |
| SMILES | CCC(C)C=O |
| InChIKey | BYGQBDHUGHBGMD-UHFFFAOYSA-N |
| PubChem CID | 7284 |
| ChEMBL | CHEMBL2270060 |
| ChEBI | CHEBI:16182 |
| EC No. | 202-485-6 |
| DTXSID | DTXSID2021818 |
| 현지명 | 2-메틸부티랄데이히드 |
화학 및 물리적 성질
| XLogP | 1.1 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 6 |
| 형식 전하 | 0 |
| 복잡도 | 41.2 |
| 물질 분류 | Other Classes -> AldehydesFlammable agents - 3rd degree |
| 향료 | Fragrance Ingredient (2-Methylbutyraldehyde) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.799-0.8040.806 g/mL at 20 °C 0.804 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | (in ethanol)클로로포름, 메탄올에 용해됨 |
| 끓는 점 | 90.00 to 93.00 °C. @ 760.00 mm Hg93 °C90-92 °C (lit.) |
| 녹는점 | 91.00 °C. @ 760.00 mm Hg-67.38°C (estimate) |
| 증기압 | 47.4 [mmHg] |
| 굴절률 | 1.388-1.393n20/D 1.3919(lit.) |
| Physical Description | LiquidClear, colorless to light yellow liquid with an unpleasant odor[Acros Organics MSDS]colourless to pale yellow liquid |
| FEMA | 2691 | 2-METHYLBUTYRALDEHYDE |
| 인화점 | 40 °F |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 액체 |
| 색상 | 무색의 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 곰팡내 나는 코코아 페놀 커피 열매가 많은 맥아 발효 지방 알코올 |
| 향취 유형 | 코코아 |
| 폭발한계 | 1.3-13%(V) |
| 생물학적 소스 | synthetic |
| 용해도 | 물, 에테르, 알코올에 용해됩니다. |
| JECFA Number | 254 |
| BRN | 1633540 |
| 헨리 상수 | 2.5×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3 |
| InChIKey | BYGQBDHUGHBGMD-UHFFFAOYSA-N |
| SMILES | [H]C(=O)C(C)CC |
| LogP(분배 계수) | 1.23 at 25℃ |
| NIST | Butanal, 2-methyl-(96-17-3) |
| EPA | 2-Methylbutanal (96-17-3) |
화학적 성질
2-Methylbutyraldehyde has a powerful, choking odor with a peculiar cocoa and coffee-like flavor when diluted. This compound is also reported to have a sweet, slightly fruity, chocolate-like taste.
안전 및 규제
| GHS 분류 | DangerH225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1820 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H225: Highly Flammable liquid and vapor [Danger Flammable liquids] |
|---|---|
| 규제 정보 | Chemical: Butanal, 2-methyl-Regulation (EC) No 1831/2003 (amended)Butanal, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanal, 2-methyl- 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: 20-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11627Butanal, 2-methyl-: 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.) |
| 화재 위험 | · HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| 건강 유해성 | · May cause toxic effects if inhaled or absorbed through skin. |
| 유해성 요약 | A mild to severe eye and mild to moderate skin irritant[RTECS] Safe when used as a flavoring agent in food[JECFA] An eye irritant[Acros Organics MSDS] See Butyraldehyde. |
| 운송 번호 및 가이드(DOT) | 3371 129 |
| DOT Hazard Classification | 2-MethylbutanalUN3371Class 3 Flammable and combustible liquid (49 eCFR § 173.120)PG II: the degree of danger presented by the material is medium |
| Hazard Classes and Categories | Flam. Liq. 2 (> 99.9%)Flammable liquids - Category 2Flammable agents - 3rd degree |
| 누출 비상 조치 | · CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. |
| 응급 처치 | General First Aid: |
| 노출 관리 및 개인 보호 | · Wear positive pressure self-contained breathing apparatus (SCBA). |
| Isolation and Evacuation | Immediate precautionary measure |
| Emergency Response Planning Guidelines | CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient. |
| Toxicity Data | LC50 (rat) = 14,000 ppm/4hr |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | ES3400000 |
| 운송 번호(UN) | UN 3371 |
| 관세 코드 | 29121900 |
| 위험 문구(R) | 11-36-43-36/37 |
| 위험 표시 | F,Xi |
| 안전 문구(S) | 16-26-36-39-36/37 |
| 포장분류 | II |
| 위험 등급 | 3Aquatic Chronic 2Eye Irrit. 2Flam. Liq. 2Skin Sens. 1STOT SE 3 |
| 기존화학 물질 | KE-23535 |
| F 고인화성물질 | 10-23 |
| 저장 분류 | 3 - Flammable liquids |
용도
개요
2-Methylbutyraldehyde has a powerful, choking odor with a peculiar cocoa and coffee-like flavor when diluted. It has a sweet, slightly fruity, chocolate-like taste. May be prepared by oxidation of sec-butylcarbinol isolated from fermented fusel oil; the dl-form from sec-butyl magnesium bromide and formaldehyde; by reduction of methylethylacetic acid.
출처
Reported found in apple juice, berries, grapes, papaya, peach, kohlrabi, onion, leek, peas, potato, bell pepper, tomato, peppermint and spearmint oil, breads, cheeses, milk, egg, fatty and lean fish, meats, beer, cognac, rum, cocoa, coffee, tea, filberts, peanuts, pecans, oat flakes, soybean, olive, passion fruit, plum, beans, mushrooms, trassi, macadamia nut, tamarind, cardamom, rice, quince, lovage leaf, pumpkin, sweet corn, laurel, malt, clary sage, truffle, clam, scallops, squid, Chinese quince and Roman chamomile oil, black currant and Swiss cheese.
용도
2-Methylbutyraldehyde is used for lift in woody and cocoa topnote complexes. And also used in cocoa, coffee, wine and nut flavors for lift.
일반 설명
2-Methylbutyraldehyde has been identified as one of the important flavor compounds in barley crystal malts, baked potatoes, whole milk powder (WMP).
제조 및 합성 방법
제조 방법
By oxidation of sec-butylcarbinol isolated from fermented fusel oil; the dl-form from sec-butyl magnesium bromide and formaldehyde; by reduction of methylethylacetic acid