Benzyl isovalerate
FEMA 2151 · FEMA 2152 · Butanoic acid, 3-methyl-, phenylmethyl ester · Benzyl isopentanoate · Benzylisovalerat · Benzyl isovalerate · BENZYLISOVALERIANAT · BENZYL 3-METHYLBUTYRATE
식별자 및 물리적 특성
| CAS No. | 103-38-8 |
|---|---|
| 분자식 | C12H16O2 |
| 평균 분자량 | 192.25 g/mol |
| 단동위원소 질량 | 192.11502975 g/mol |
| SMILES | CC(C)CC(=O)OCc1ccccc1 |
| InChIKey | HVJKZICIMIWFCP-UHFFFAOYSA-N |
| PubChem CID | 7651 |
| ChEMBL | CHEMBL3184059 |
| ChEBI | CHEBI:179904 |
| EC No. | 203-106-7 |
| DTXSID | DTXSID1047603 |
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 | 5 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 169 |
| SpringerMaterials Properties | Surface tension |
| 향료 | Fragrance Ingredient (Benzyl isovalerate) -> IFRA transparency List |
| LogP(분배 계수) | 3.26 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 향미제 | EU Flavoring substances |
| 끓는 점 | 116.00 °C. @ 9.00 mm Hg116 °C9 mm Hg(lit.) |
| 밀도 | 0.988 g/mL at 25 °C(lit.) |
| 증기압 | 4.74Pa at 25℃ |
| FEMA | 2152 | BENZYL ISOVALERATE |
| 굴절률 | n20/D 1.488(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Store at room temperature |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색 내지 거의 무색 |
| 냄새 | 100.00%에서. 달콤한 과일 사과 파인애플 허브 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 238.219mg/L at 30℃ |
| JECFA Number | 845 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| InChIKey | HVJKZICIMIWFCP-UHFFFAOYSA-N |
| SMILES | CC(C)CC(=O)OCc1ccccc1 |
| LogP(분배 계수) | 3.26 |
| EPA | Butanoic acid, 3-methyl-, phenylmethyl ester (103-38-8) |
화학적 성질
BENZYL ISOVALERATE is a liquid with a heavy, floral odor, which is used in perfumery for oriental and heavy blossom odors.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 99.5% (1603 of 1611) of all reports.Not ClassifiedAggregated GHS information provided per 1611 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 3-methyl-, phenylmethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)REACH registered substance: Benzyl isovalerate (EC: 203-106-7)Butanoic acid, 3-methyl-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Butanoic acid, 3-methyl-, phenylmethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | NY1415000 |
| 독성 | Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg(Moreno, 1974). |
| 관세 코드 | 29156000 |
| 위험 문구(R) | 36/38 |
| 안전 문구(S) | 24/25-37-26 |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported found in cherimoya (Anonna cherimoli Mill.), sapodilla fruit and lambs’ lettuce (Valerianella locusta).
용도
Sometimes used in perfume formulations for Oriental fragrance types - it blends well with Opopanax - in Rose bases, Fougercs, and in novelty-type fragrances (Tobaccoeffect, etc.). It is somewhat fresher-floral than the n-valerate. Used in flavour compositions for imitation Apple, Apricot, Banana, Cherry, Cheese, Pineapple, Raspberry, Walnut, etc. It is also suggested for use in Tobacco flavours. Concentrations are usually about 50 ppm in the finished product but may be as high as 200 ppm in chewing gum.
제조 및 합성 방법
제조 방법
May be prepared by esterification of isovaleric acid with benzyl alcohol.