Benzyl isobutyrate
FEMA 2141 · Propanoic acid, 2-methyl-, phenylmethyl ester · Benzylisobutyrat · BENZYL ISOBUTYRATE · Isobutyric acid b · Benzyl isobutanoate · BenzylIsobutyrate>Benzyl isobutyrate, 98+% · Benzyl isobutyrate, ≥97%
식별자 및 물리적 특성
| CAS No. | 103-28-6 |
|---|---|
| 분자식 | C11H14O2 |
| 평균 분자량 | 178.23 g/mol |
| 단동위원소 질량 | 178.09937969 g/mol |
| SMILES | CC(C)C(=O)OCc1ccccc1 |
| InChIKey | UIKJRDSCEYGECG-UHFFFAOYSA-N |
| PubChem CID | 7646 |
| ChEMBL | CHEMBL3561355 |
| ChEBI | CHEBI:173823 |
| EC No. | 203-095-9 |
| DTXSID | DTXSID6047602 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 157 |
| SpringerMaterials Properties | Optical coefficient |
| 향료 | Fragrance Ingredient (Benzyl isobutyrate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.000-1.0061.003 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | insoluble in water and glycerin, soluble in organic solvents, oilsmiscible at room temperature (in ethanol) |
| 끓는 점 | 229.00 to 230.00 °C. @ 760.00 mm Hg229 °C238 °C(lit.) |
| 굴절률 | 1.488-1.492n20/D 1.49(lit.) |
| Physical Description | Liquidcolourless liquid with a fresh, fruity-floral odour |
| 증기압 | 5.7Pa at 25℃ |
| FEMA | 2141 | BENZYL ISOBUTYRATE |
| 인화점 | 138 °F |
| 저장 조건 | Store at room temperature, keep dry and cool |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색 내지 거의 무색 |
| 냄새 | 100.00%에서. 자스민 오일리 프루티 스위트 로즈 트로피칼 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| 용해도 | 989.48mg/L at 25℃ |
| JECFA Number | 844 |
| BRN | 1869299 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| InChIKey | UIKJRDSCEYGECG-UHFFFAOYSA-N |
| SMILES | CC(C)C(=O)OCc1ccccc1 |
| LogP(분배 계수) | 2.99 at 25℃ |
| NIST | Propanoic acid, 2-methyl-, phenylmethyl ester(103-28-6) |
| EPA | Propanoic acid, 2-methyl-, phenylmethyl ester (103-28-6) |
화학적 성질
Benzyl isobutyrate has a fresh, floral, somewhat jasmine-like, fruity odor and sweet, strawberry-like taste.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 96% (1604 of 1670) of all reports.Not ClassifiedAggregated GHS information provided per 1670 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Propanoic acid, 2-methyl-, phenylmethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Cease Manufacture Update: 08-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18591Propanoic acid, 2-methyl-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Propanoic acid, 2-methyl-, phenylmethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | NQ4550000 |
| 운송 번호(UN) | UN 3272 3/PG 3 |
| 독성 | The acute oral LD50 in rats was found to be 2850 mg/kg. The acute dermal LD50 was reported to be > 5 ml/kg in the rabbit |
| 관세 코드 | 29156000 |
| 위험 문구(R) | 10 |
| 안전 문구(S) | 16-24/25 |
| 기존화학 물질 | KE-02811 |
| 위험 등급 | Flam. Liq. 3 |
| 저장 분류 | 3 - Flammable liquids |
용도
출처
Reported found in mint, spearmint, beer, cherimoya (Annona cherimolia Mill.) and Passiflora edulis hybrid juice.
용도
Useful in fruity-spicy-herbaceous fragrance types, in Gardenia, Jasmin, Rose bases, etc., in trace amounts or in higher concentration if used as a modifier for Benzyl acetate. Occasionally used in flavour compositions, mainly in imitation Banana, Raspberry, Strawberry, and in “Tutti-frutti” flavour. Concentrations are usually about 25 ppm in the finished product.
제조 및 합성 방법
제조 방법
May be prepared from benzyl alcohol and isobutyric acid, by the action of aluminum ethylate on a mixture of benzyl and butyric aldehydes.