Hexyl butyrate
HEXYL BUTANOATE · FEMA 2568 · Hexylbutyrat · HEXYL BUTYRATE · 1-hexylbutyrate · HEXYL-N-BUTYRATE · Hexyl butyrate63 · n-hexylbutanoate
식별자 및 물리적 특성
| CAS No. | 2639-63-6 |
|---|---|
| 분자식 | C10H20O2 |
| 평균 분자량 | 172.26 g/mol |
| 단동위원소 질량 | 172.14632988 g/mol |
| SMILES | CCCCCCOC(=O)CCC |
| InChIKey | XAPCMTMQBXLDBB-UHFFFAOYSA-N |
| PubChem CID | 17525 |
| ChEMBL | CHEMBL3182794 |
| ChEBI | CHEBI:87559 |
| EC No. | 220-136-6 |
| DTXSID | DTXSID8047559 |
화학 및 물리적 성질
| XLogP | 3.3 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 8 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 110 |
| 지질 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| Solvents | Solvents -> Esters (<C12) |
| SpringerMaterials Properties | Density |
| 향료 | Fragrance Ingredient (Hexyl butyrate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.858-0.8690.851 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | (in ethanol) |
| 끓는 점 | 204.00 to 206.00 °C. @ 760.00 mm Hg208 °C205 °C(lit.) |
| 녹는점 | -78 °C-78°C |
| 굴절률 | 1.413-1.419n20/D 1.417(lit.) |
| Physical Description | LiquidColorless liquid[Sigma-Aldrich MSDS]colourless to pale yellow liquid with a fruity, apricot odour |
| 증기압 | 30Pa at 20℃ |
| FEMA | 2568 | HEXYL BUTYRATE |
| 인화점 | 178 °F |
| 저장 조건 | Store below +30°C. |
| 색상 | 무색 내지 거의 무색 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 녹색 달콤한 과일 사과 밀랍 비누 |
| 향취 유형 | 녹색 |
| 생물학적 소스 | synthetic |
| 용해도 | 20.3mg/L at 20℃ |
| JECFA Number | 153 |
| 헨리 상수 | 1.1×10-2 mol/(m3Pa) at 25℃, Dupeux et al. (2022) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3 |
| InChIKey | XAPCMTMQBXLDBB-UHFFFAOYSA-N |
| SMILES | CCCCCCOC(=O)CCC |
| LogP(분배 계수) | 4.4 at 35℃ |
| NIST | Butanoic acid, hexyl ester(2639-63-6) |
| EPA | Butanoic acid, hexyl ester (2639-63-6) |
화학적 성질
Hexyl Butyrate is a liquid with a powerful fruity odor. It has been identified in a number of fruits and berries and is an important constituent of fruit flavor compositions.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 98.3% (1650 of 1679) of all reports.Not ClassifiedAggregated GHS information provided per 1679 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, hexyl esterButanoic acid, hexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, hexyl 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: Hexyl butyrate (EC: 220-136-6)Hexyl butyrate: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Butanoic acid, hexyl ester: Human health tier I assessment |
| 유해성 요약 | A mild skin irritant[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause irritation[Sigma-Aldrich MSDS] See 2-Ethylhexyl acetate. |
| Hazard Classes and Categories | Not Classified |
| 유해 작용 | Neurotoxin - Acute solvent syndrome |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | ET4203000 |
| 운송 번호(UN) | 3272 |
| 독성 | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| 관세 코드 | 2915 60 19 |
| 위험 문구(R) | 10 |
| 안전 문구(S) | 16 |
| 기존화학 물질 | KE-03856 |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
Hexyl butyrate has a characteristic fruity (apricot) odor and a sweet taste suggestive of pineapple. May be synthesized from butyric acid and n-hexyl alcohol in the presence of HCL.
출처
Reported found in the essential oils of lavender and lavandin and in the oil from fruits of Heracleum giganteum. Also reported found in apple, apricot, banana, citrus peel oils, cranberry, guava, grapes, strawberry fruit and jam, thymus, Gruyere cheese, beer, cognac, rum, cider, tea, passion fruit, plum, plumcot, starfruit, mango, mountain papaya, Chinese quince peel and hog plum (Spondias mombins L.)
제조 및 합성 방법
제조 방법
From butyric acid and n-hexyl alcohol in the presence of HCl