초산 이소부틸
아이소뷰틸아세테이트 · 아세트산아이소뷰틸 · 초산이소부틸 · 이소부틸아세테이트(I.B.A) · 아이소부틸아세테이트 · 아이소뷰틸 아세테이트 · 2-메틸-1-프로필 아세트산 · 2-메틸프로필 아세트산
식별자 및 물리적 특성
| CAS No. | 110-19-0 |
|---|---|
| 분자식 | C6H12O2 |
| 평균 분자량 | 116.16 g/mol |
| 단동위원소 질량 | 116.08372962 g/mol |
| SMILES | CC(=O)OCC(C)C |
| InChIKey | GJRQTCIYDGXPES-UHFFFAOYSA-N |
| PubChem CID | 8038 |
| ChEMBL | CHEMBL46999 |
| ChEBI | CHEBI:50569 |
| EC No. | 203-745-1 |
| DTXSID | DTXSID5026837 |
| 현지명 | 초산 이소부틸 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 76.6 |
| 물질 분류 | Flammable agents - 3rd degreeVolatile Organic Compound (VOC) |
| Solvents | Solvents -> Esters (<C12) |
| 화장품 | Cosmetic ingredients (Isobutyl Acetate) -> CIR (Cosmetic Ingredient Review)Solvent |
| pH | Neutral5 (4g/l, H2O, 20℃) |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Isobutyl acetate) -> IFRA transparency List |
| LogP(분배 계수) | log Kow = 1.781.60 |
| 냄새 | Fruit-like odorFruity, floral odorFRUITY (CURRANT-PEAR), FLORAL (HYACINTH-ROSE) ODORSOLVENTY NAIL POLISH-LIKE ODOR낮은 농도에서는 기분 좋은 과일 향이 나고, 높은 농도에서는 불쾌합니다. 온화하고 특징적인 에스테르비잔류. |
| 맛 | CHARACTERISTIC ETHER-LIKE, SLIGHTLY BITTER FLAVORBANANA TASTE |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.871 at 68 °F (USCG, 1999) - Less dense than waterwill float0.8712 g/cu cm at 20 °CBulk density: 7.23 lb/galDENSITY OF SATURATED AIR: 1.08 (AIR = 1)CONVERSION FACTORS: 1 MG/L IS EQUIVALENT TO 211 PPM1 PPM IS EQUIVALENT TO 4.75 MG/CU MRelative density (water = 1): 0.870.862-0.8710.867 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 녹는점 | -99 °C (lit.) |
| 끓는 점 | 115-117 °C (lit.) |
| 증기 밀도 | >4 (vs air) |
| 증기압 | 15 mm Hg ( 20 °C) |
| 굴절률 | n20/D 1.39(lit.) |
| FEMA | 2175 | ISOBUTYL ACETATE |
| 인화점 | 71 °F |
| 저장 조건 | Store below +30°C. |
| 용해도 | 물: 20°C에서 용해성5.6g/L |
| 물리적 상태 | 액체 |
| 색상 | 투명한 |
| 향취 유형 | 과일 같은 |
| 후각 역치 | 0.008ppm |
| 생물학적 소스 | synthetic |
| 폭발한계 | 2.4-10.5%(V) |
| 용해도 | 7g/L(20℃) |
| 비열 | Cp(liquid): 2.01 J/(g·K), at 25℃ |
| Merck | 14,5130 |
| JECFA Number | 137 |
| BRN | 1741909 |
| 헨리 상수 | (x 10-4 atmm3/mol): 4.85 at 25 °C (approximate - calculated from water solubility and vapor pressure) |
| 유전율 | 5.6(20℃) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 용제향수 |
| InChI | 1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 |
| InChIKey | GJRQTCIYDGXPES-UHFFFAOYSA-N |
| SMILES | CC(C)COC(C)=O |
| LogP(분배 계수) | 2.3 at 25℃ |
| 표면장력 | 23.15mN/m at 298.15K |
| NIST | Isobutyl acetate(110-19-0) |
| EPA | Isobutyl acetate (110-19-0) |
화학적 성질
Isobutyl acetate is a colorless liquid with a fruit flavor. Isobutyl acetate is moisture sensitive, incompatible with ignition sources, moisture, excess heat, strong oxidizing agents, and strong bases; on decomposition, it releases carbon monoxide and carbon dioxide. It is used for nitrification fiber and paint solvents, chemical reagents, and modulation spices
안전 및 규제
| GHS 분류 | DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 6% (177 of 2941) of reports.H225 (94%): Highly Flammable liquid and vapor [Danger Flammable liquids] |
|---|---|
| 규제 정보 | Chemical: Acetic acid, 2-methylpropyl esterRegulation (EC) No 178/2002 (amended)Acetic acid, 2-methylpropyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-methylpropyl 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: 14-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14421Acetic acid, 2-methylpropyl ester: HSNO Approval: HSR001092 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 | IMAP assessments - Acetate esters (C2-C4): Human health tier II assessment |
| 운송 라벨(DOT) | Flammable Liquid |
| 화재 위험 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.Highly flammable. Vapour/air mixtures are explosive. |
| 화재 가능성 | A very dangerous fire and moderate explosion hazard when exposed to heat, flame, or oxidizers.Highly flammable liquid |
| 건강 유해성 | Vapors may irritate upper respiratory tract and cause nausea, vomiting, dizziness and loss of consciousness. Liquid irritates eyes and may irritate skin. (USCG, 1999)· May cause toxic effects if inhaled or absorbed through skin. |
| 유해성 요약 | A skin, eye, and respiratory tract irritantInhalation of high concentrations can cause CNS depression[ICSC] |
용도
용도
1. 코팅 2. 고분자 도료 3. 업자 4. 접착제 5. 향기 솔벤트 6. 추출 용매 7. 이소시아네이트 아이 커 8. 화장품 / 퍼스널 케어 용매
개요
Isobutyl acetate has a fruity (currant-pear), floral (hyacinth-rose) odor and a characteristic ether-like, slightly bitter flavor. May be prepared by direct esterification of isobutyl alcohol with acetic acid.
출처
Reported found in, apple, apricot, banana, currants, guava, grapes, melon, pear, blackcurrant, papaya, pineapple, strawberry, vinegar, wheat bread, Parmesan and Gruyere cheese, beef fat, beer, cognac, rum, cider, whiskies, sherry, grape wines, port, olive, cocoa, passion fruit, plum, starfruit, bantu beer, plum and grape brandy, mango, tamarind, apple brandy, figs, plum wine, litchi, sake, nectarine, naranjilla fruit, Cape gooseberry and Roman chamomile oil.
용도
Isobutyl Acetate is a flavoring agent that is a clear colorless liquid with a fruity odor resembling banana when diluted. it is soluble in alcohol, propylene glycol, most fixed oils, and mineral oil, and slightly soluble in water. it is obtained by synthesis.
일반 설명
A clear colorless liquid with a fruity odor. Flash point 64°F. Less dense than water (6.2 lb / gal) and insoluble in water. Vapors are heavier than air .
제조 및 합성 방법
제조 방법
By direct esterification of isobutyl alcohol with acetic acid.
생산 방법
Isobutyl acetate may be made from methyl isobutyl ketone. It may also be made by treating isobutanol with acetic acid in the presence of catalysts. The Tischenko reaction of acetaldehyde with isobutyraldehyde yields a mixture of isobutyl acetate with ethyl acetate and isobutyl isobutyrate.