Decyl acetate
DECYL ACETATE · Acetic acid, decyl ester · DECANYL ACETATE · decyl · FEMA 2367 · Decylacetat · ACETATE C-10 · 1-decylacetate
식별자 및 물리적 특성
| CAS No. | 112-17-4 |
|---|---|
| 분자식 | C12H24O2 |
| 평균 분자량 | 200.32 g/mol |
| 단동위원소 질량 | 200.17763 g/mol |
| SMILES | CCCCCCCCCCOC(C)=O |
| InChIKey | NUPSHWCALHZGOV-UHFFFAOYSA-N |
| PubChem CID | 8167 |
| ChEMBL | CHEMBL2228458 |
| ChEBI | CHEBI:179750 |
| EC No. | 203-942-2 |
| DTXSID | DTXSID8047189 |
화학 및 물리적 성질
| XLogP | 4.5 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 10 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 132 |
| 물질 분류 | Other Classes -> Esters, Other |
| 지질 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Decyl acetate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.861-0.8660.863 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | insoluble in water1 ml in 2 ml 80% alcohol (in ethanol) |
| 끓는 점 | 126.00 to 127.00 °C. @ 20.00 mm Hg272 °C126-127 °C20 mm Hg(lit.) |
| 녹는점 | -15 °C-15.03°C |
| 증기압 | 0.00347 [mmHg]2.48Pa at 25.9℃ |
| 굴절률 | 1.424-1.430n20/D 1.427(lit.) |
| FEMA | 2367 | DECYL ACETATE |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색 내지 거의 무색 |
| 냄새 | 100.00%에서. 밀랍처럼 깨끗하고 신선하게 세탁된 천 감귤류의 비눗물 |
| 향취 유형 | 밀랍같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 2.07mg/L at 20℃ |
| JECFA Number | 132 |
| BRN | 1762123 |
| 헨리 상수 | 2.8×10-3 mol/(m3Pa) at 25℃, Yaws (2003) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3 |
| InChIKey | NUPSHWCALHZGOV-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCCOC(C)=O |
| LogP(분배 계수) | 5.6 at 35℃ |
| NIST | Acetic acid, n-decyl ester(112-17-4) |
| EPA | Acetic acid, decyl ester (112-17-4) |
화학적 성질
Decyl acetate has a floral, orange-rose odor and characteristic flavor. At high dilution, it has a sweet flavor with a pineapple-like undertone. Traces of this compound are used in apple, orange and rum flavors.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 98.2% (1547 of 1576) of all reports.Not ClassifiedAggregated GHS information provided per 1576 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Acetic acid, decyl esterREACH registered substance: Decyl acetate (EC: 203-942-2)Decyl acetate: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AG5235000 |
| 독성 | Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits were reported as >5 g/kg(Levenstein, 1974). |
| 관세 코드 | 2915.39.9000 |
| 기존화학 물질 | KE-09536 |
| 위험 등급 | Aquatic Acute 1Aquatic Chronic 1 |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported found in orange, lemon, melon, apple, plums, citrus peel oils, grapefruit, orange, grapefruit juice, strawberry fruit, blue cheese, cognac and cardamom.
용도
Decyl acetate finds little use in perfume compositions as a modifier for Linalyl acetate and generally as a ‘“fresh’” note in delicate florals (Muguet, etc. ) or in aldehydic top note compositions. It blends excellently with Dodecanal (Aldehyde C-1 2, Laurie). Finds some use in flavour compositions, mainly for imitation Apple, Berry, Honey, Orange, Peach, Plum, etc. and also in Rum flavours. The concentration of Decyl acetate in the functional product amounts usually to traces only.
제조 및 합성 방법
제조 방법
By direct acetylation on n-decanol with acetic acid via azeotropic conditions or using acetic anhydride.