Linalyl isobutyrate
FEMA 2640 · LINALYLISOBUTYRAT · LINALYL ISOBUTYRATE · linaloolisobutyrate · isobutyric acidester · Linalool, isobutyrate · Linalyl 2-methylpropanoate · Linalyl acetate isobutyrate
식별자 및 물리적 특성
| CAS No. | 78-35-3 |
|---|---|
| 분자식 | C14H24O2 |
| 평균 분자량 | 224.34 g/mol |
| 단동위원소 질량 | 224.17763 g/mol |
| SMILES | C=CC(C)(CCC=C(C)C)OC(=O)C(C)C |
| InChIKey | JZIARAQCPRDGAC-UHFFFAOYSA-N |
| PubChem CID | 6532 |
| ChEMBL | CHEMBL3185164 |
| ChEBI | CHEBI:171776 |
| EC No. | 201-108-2 |
| DTXSID | DTXSID6047490 |
화학 및 물리적 성질
| XLogP | 4.3 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 16 |
| 형식 전하 | 0 |
| 복잡도 | 272 |
| 향료 | Fragrance Ingredient (Linalyl isobutyrate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.882-0.8881.0013 (rough estimate) |
| 향미제 | EU Flavoring substances |
| 용해도 | 10 mg/L @ 20 °C (exp)insoluble in watermiscible with alcohol and ether1 ml in 3 ml 80% alcohol (in ethanol) |
| 끓는 점 | 228.00 to 230.00 °C. @ 760.00 mm Hg230 °C305.75°C (rough estimate) |
| 녹는점 | < 25 °C |
| 굴절률 | 1.446-1.4511.4576 (estimate) |
| Physical Description | Solidcolourless to slightly yellow liquid with a sweet, fresh, rosy odour |
| 증기압 | 3.5-6.1Pa at 20-25℃ |
| FEMA | 2640 | LINALYL ISOBUTYRATE |
| 냄새 | 100.00%에서. 라이트 프루티 라벤더 우디 베르가못 |
| 향취 유형 | 과일 같은 |
| JECFA Number | 362 |
| 화장품 원료 기능 | 향수 |
| LogP(분배 계수) | 5.5 at 30℃ and pH7 |
| NIST | Linalyl isobutyrate(78-35-3) |
| EPA | 3,7-Dimethyl-1,6-octadien-3-ol isobutyrate (78-35-3) |
화학적 성질
Linalyl Isobutyrate has a fresh, fruity lavender odor,which is more refined than that of the butyrate. It is used in lavender compositions and in several floral notes.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 17.1% (276 of 1615) of reports.H411 (82.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1615 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenylesterRegulation (EC) No 1831/2003 (amended)REACH registered substance: 1,5-dimethyl-1-vinylhex-4-enyl isobutyrate (EC: 201-108-2)Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Simple esters of linalool: Human health tier II assessment |
| Hazard Classes and Categories | Aquatic Chronic 2 (82.9%) |
| TSCA 등재 상태 | TSCA listed |
| 기존화학 물질 | KE-24878 |
용도
개요
Linalyl isobutyrate has a light, fruity odor with a lavender note and a sweet flavor reminiscent of black currant. May be synthe sized by esterification of linalool with isobutyric anhydride.
출처
Reported found in the essential oil of Ceylon cinnamon and in lavender oil; a dextrorotatory form has been reported in the oil from leaves of Agathosoma gnidioides and sour cherry.
용도
Linalyl Isobutyrate is a flavoring agent that is a liquid, slightly yellow in color with a fruity odor. it is miscible in alcohol, ether, and chloroform, and insoluble in water. it is obtained by chemical synthesis. it is also termed 3,7-dimethyl-2,6-octadien-3-yl isobutrate.
제조 및 합성 방법
제조 방법
By esterification of linalool with isobutyric anhydride.