Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
아세토인
아세토인 · 아세틸메틸카르비놀 · 아세틸메틸카르비놀(ACETYLMETHYLCARBINOL) · 아세틸 메틸 카빈올 · AMC · 3-HYDROXY-2-BUTANONE · 3-HYDROXYBUTAN-2-ONE · ACETYL METHYL CARBINOL
식별자 및 물리적 특성
| CAS No. | 513-86-0 |
|---|---|
| 분자식 | C4H8O2 |
| 평균 분자량 | 88.11 g/mol |
| 단동위원소 질량 | 88.0524295 g/mol |
| SMILES | CC(=O)C(C)O |
| InChIKey | ROWKJAVDOGWPAT-UHFFFAOYSA-N |
| PubChem CID | 179 |
| ChEMBL | CHEMBL3561873 |
| ChEBI | CHEBI:15688 |
| EC No. | 208-174-1 |
| DTXSID | DTXSID0024399 |
| 현지명 | 아세토인 |
화학 및 물리적 성질
| XLogP | -0.3 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 6 |
| 형식 전하 | 0 |
| 복잡도 | 58.6 |
| 물질 분류 | Other Uses -> Food AdditivesFlammable agents - 2nd degree |
| 지질 | Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12] |
| 향료 | Fragrance Ingredient (Acetoin) -> IFRA transparency List |
| LogP(분배 계수) | log Kow = -0.36 /Estimated/-0.360 |
| 냄새 | Buttery odorBLAND, WOODY, YOGURT ODOR버터 냄새 |
| 맛 | FATTY CREAMY "TUB" BUTTER TASTE |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.9972 g/cu cm at 17 °C1.005-1.0191.013 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| Color/Form | Slightly yellow liquid or crystals |
| 용해도 | Sparingly soluble in ether, petroleum etherSoluble in alcohol, slightly soluble in ether.Miscible with alcohol, propylene glycolinsoluble in vegetable oilMiscible in water.1000 mg/mL at 20 °Cinsoluble in vegetable oilsmiscible with alcohol, water, propylene glycolH2O: 0.1 g/mL, 투명 |
| 인화점 | 41 °C106 °F123 °F |
| 녹는점 | 15 °C (monomer) |
| 끓는 점 | 148 °C(lit.) |
| 증기압 | 86hPa at 20℃ |
| FEMA | 2008 | ACETOIN |
| 굴절률 | n20/D 1.417(lit.) |
| 저장 조건 | 2-8°C |
| pKa(산도 계수) | 13.21±0.20(Predicted) |
| 물리적 상태 | 액체(단량체) 또는 분말 또는 결정(이량체) |
| 색상 | 연한 노란색에서 녹색 노란색 또는 흰색에서 노란색 |
| 생물학적 소스 | synthetic |
| 향취 유형 | 버터 같은 |
| 용해도 | 녹는 |
| JECFA Number | 405 |
| Merck | 14,64 |
| BRN | 385636 |
| 헨리 상수 | 3.1×100 mol/(m3Pa) at 25℃, Wu et al. (2022) |
| 안정성 | 흡습성 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 |
| InChIKey | ROWKJAVDOGWPAT-UHFFFAOYSA-N |
| SMILES | CC(O)C(C)=O |
| LogP(분배 계수) | 0.1 at 25℃ |
| NIST | 2-Butanone, 3-hydroxy-(513-86-0) |
| EPA | 2-Butanone, 3-hydroxy- (513-86-0) |
화학적 성질
Acetoin is a yellowish liquid with a bland, woody, yogurt odor and a fatty creamy “tub” butter taste. It is useful as a flavor ingredient in butter, milk, yogurt or strawberry flavors.
안전 및 규제
| GHS 분류 | DangerH226 (26.6%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1832 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Not Classified |
|---|---|
| 규제 정보 | Chemical: 2-Butanone, 3-hydroxy-Regulation (EC) No 1831/2003 (amended)2-Butanone, 3-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Butanone, 3-hydroxy- 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: 08-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/283562-Butanone, 3-hydroxy-: HSNO Approval: HSR001074 Approved with controlsThe 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 | Evaluation - Acetoin, cinnamaldehyde, diethylene glycol and ethylene glycol with end use in non-nicotine e-cigarettes (vaping products) |
| 운송 라벨(DOT) | Flammable Liquid Flammable Solid |
| 화재 위험 | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| 화재 가능성 | Flammable liquid |
| 건강 유해성 | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:· Inhalation or contact with material may irritate or burn skin and eyes. |
| 유해성 요약 | A fermentation productOxidized in mammals to carbon dioxide[ChemIDplus] Endogenously formed in humans by pyruvate conversionIntraperitoneal injection in rats caused intoxication similar to ethyl alcohol |
용도
출처
Reported found in fresh apple, butter, cheddar cheese, coffee, cocoa, honey, wheat bread and wine
용도
Acetoin is a produced via fermentation of wines, dairy products and sugars by fermentive bacteria. Acetoin is used in food flavoring and fragrances and is also found in some fruits and vegetables.
일반 설명
A light-yellow colored liquid. Slightly denser than water. Hence sinks in water. Boiling point 280°F. Flash point between 100 and 141°F. Used to make other chemicals.