부틸산이소아밀
부틸산이소아밀 · 아이소-아밀뷰티레이트 · 아이소-아밀 뷰티레이트 · 3-methylbutyl butanoate · 3-METHYLBUTYL BUTYRATE · ISOPENTYL BUTYRATE · Isopentyl butanoate · 2-METHYLBUTYL BUTANOATE
식별자 및 물리적 특성
| CAS No. | 106-27-4 |
|---|---|
| 분자식 | C9H18O2 |
| 평균 분자량 | 158.24 g/mol |
| 단동위원소 질량 | 158.13067982 g/mol |
| SMILES | CCCC(=O)OCCC(C)C |
| InChIKey | PQLMXFQTAMDXIZ-UHFFFAOYSA-N |
| PubChem CID | 7795 |
| ChEMBL | CHEMBL3187370 |
| ChEBI | CHEBI:87422 |
| EC No. | 203-380-8 |
| DTXSID | DTXSID3042059 |
| 현지명 | 부틸산이소아밀 |
화학 및 물리적 성질
| XLogP | 2.6 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 108 |
| 지질 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Isoamyl butyrate) -> IFRA transparency List |
| LogP(분배 계수) | 3.250 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.861 - 0.8660.862 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | 118 mg/L @ 25 °C (exp)Soluble in ethanol and most fixed oils, insoluble in glycerol, propylene glycol and water1ml in 4ml 70% ethanol (in ethanol)0.5g/L |
| 끓는 점 | 179.00 °C. @ 760.00 mm Hg179 °C184-185 °C (lit.) |
| 녹는점 | -73.2 °C-73 °C |
| 굴절률 | 1.409 - 1.414n20/D 1.411(lit.) |
| Physical Description | LiquidColourless liquid with a fruity odour |
| 증기 밀도 | 5.45 (vs air) |
| 증기압 | 1.1 hPa (20 °C) |
| FEMA | 2060 | ISOAMYL BUTYRATE |
| 인화점 | 136 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | liquid |
| 색상 | 무색 내지 거의 무색 |
| 비중 | 0.866 (20/4℃) |
| 냄새 | 100.00%에서. 과일 같은 녹색 살구 배 바나나 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 184.7mg/L at 20℃ |
| Merck | 14,5115 |
| JECFA Number | 45 |
| 헨리 상수 | 1.1×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 유전율 | 3.9(20℃) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3 |
| InChIKey | PQLMXFQTAMDXIZ-UHFFFAOYSA-N |
| SMILES | CCCC(=O)OCCC(C)C |
| LogP(분배 계수) | 3.99 at 22.4℃ |
| NIST | Butanoic acid, 3-methylbutyl ester(106-27-4) |
| EPA | Isoamyl butyrate (106-27-4) |
화학적 성질
Isoamyl Butyrate is a liquid with strongly fruity odor that occurs, for example, in banana. It is used mainly in fruit flavors.
안전 및 규제
| GHS 분류 | WarningH226 (98.6%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1927 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H226: Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 3-methylbutyl esterRegulation (EC) No 1831/2003 (amended)Butanoic acid, 3-methylbutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-methylbutyl 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)REACH registered substance: 3-methylbutyl butyrate (EC: 203-380-8)Isoamyl butyrate: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Butanoic acid, 3-methylbutyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Flam. Liq. 3 (98.6%)Flammable liquids - Category 3 |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | ET5034000 |
| 운송 번호(UN) | UN 3272 3/PG 3 |
| 독성 | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| 관세 코드 | 29156019 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36/37/39-24/25 |
| 포장분류 | III |
| 위험 등급 | 3Aquatic Chronic 3Flam. Liq. 3 |
| 기존화학 물질 | KE-03859 |
| 저장 분류 | 3 - Flammable liquids |
용도
개요
Isoamyl butyrate has a strong, characteristic, fruity (pear-like) odor and a sweet, corresponding taste. Usually prepared by esterification of commercial isoamyl alcohols with butyric acid by heating in the presence of TwitchelFs reagent; or by fermentation from butyric acid and isoamyl alcohol.
출처
Reported found in the oil of Eucalyptus macarthuri and in coconut oil. Also reported found in apple, apricot, banana, kumquat peel oil, guava, grapes, melon, strawberry, tomato, cheeses, beer, cognac, rum, Scotch whiskey, cider, grape wines, port, honey, yellow passion fruit, plum, mango, plum wine, cashew apple, cherimoya, bilberry wine, mountain papaya, Roman chamomile, mastic gum leaf and fruit oil.
용도
Isoamyl Butyrate is a synthetic flavoring agent that is a stable, col- orless liquid of strong fruity odor. it is usually prepared by esterifica- tion of isoamyl alcohols with butyric acid. it is soluble in most fixed oils and mineral oil and is insoluble in glycerin and propylene gly- col. storage should be in glass, tin, or resin-lined containers. it is used in fruit flavors such as pineapple, raspberry, and strawberry and has application in dessert gels, puddings, and baked goods at 50–60 ppm.
일반 설명
Natural occurrence: Melon, papaya, hop oil, grape brandy, bourbon whiskey, honey, jack fruit.
제조 및 합성 방법
제조 방법
Usually prepared by esterification of commercial isoamyl alcohols with butyric acid by heating in the presence of Twitchell’s reagent; or by fermentation from butyric acid and isoamyl alcohol