운데칸알
운데칸알 · 운데카날 · 데칸알 · ALDEHYDE C-11 · ALDEHYDE C-11 UNDECYLIC · 1-UNDECANAL · FEMA 3092 · HENDECANAL
식별자 및 물리적 특성
| CAS No. | 112-44-7 |
|---|---|
| 분자식 | C11H22O |
| 평균 분자량 | 170.29 g/mol |
| 단동위원소 질량 | 170.16706532 g/mol |
| SMILES | CCCCCCCCCCC=O |
| InChIKey | KMPQYAYAQWNLME-UHFFFAOYSA-N |
| PubChem CID | 8186 |
| ChEMBL | CHEMBL1236576 |
| ChEBI | CHEBI:46202 |
| EC No. | 203-972-6 |
| DTXSID | DTXSID4021688 |
| 현지명 | 운데칸알 |
화학 및 물리적 성질
| XLogP | 4.3 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 9 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 89 |
| 물질 분류 | Other Classes -> Aldehydes |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 지질 | Fatty Acyls [FA] -> Fatty aldehydes [FA06] |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Undecanal) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.825-0.8320.825 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | soluble in most fixed oils, propylene glycolinsoluble in glycerol, water1 ml in 5 ml of 70% alcohol (in ethanol) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 끓는 점 | 109.00 to 115.00 °C. @ 5.00 mm Hg223 °C109-115 °C/5 mmHg (lit.) |
| 녹는점 | -4 °C-2 °C (lit.) |
| 증기 밀도 | 5.94 (vs air) |
| 증기압 | 38Pa at 20℃ |
| FEMA | 3092 | UNDECANAL |
| 굴절률 | n20/D 1.4322(lit.) |
| 인화점 | 205 °F |
| 저장 조건 | Inert atmosphere,2-8°C |
| 색상 | 무색~연황색 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 왁스 같은 비누 꽃 무늬 알데히드 감귤류 녹색 지방 신선한 세탁물 |
| 향취 유형 | 알데히드계 |
| 폭발한계 | 0.7%(V) |
| 생물학적 소스 | synthetic |
| 용해도 | 디프로필렌 글리콜, 고정 오일, 프로필렌 글리콜 및 물에 용해됨(25°C에서 14.27 mg/L) |
| JECFA Number | 107 |
| BRN | 1753213 |
| 헨리 상수 | 7.0×10-3 mol/(m3Pa) at 25℃, Yaws (2003) |
| 유전율 | 2.0(20℃) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3 |
| InChIKey | KMPQYAYAQWNLME-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCCC=O |
| LogP(분배 계수) | 4.8 at 20℃ |
| NIST | Undecanal(112-44-7) |
| EPA | Undecanal (112-44-7) |
화학적 성질
Undecanal is a colorless liquid with a sweetish, fatty odor with an orange and rose undertone. It has a characteristic flavor. This chemical tends to polymerize unless tightly sealed. It is soluble in oils and alcohol, but insoluble in glycerol and water. Additionally, it is combustible.
안전 및 규제
| GHS 분류 | WarningH315 (84%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1877 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: UndecanalUndecanal is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Undecanal 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)Status: Active Update: 22-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10847Undecanal: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | A mild skin irritant[RTECS] n-Alkyl Aldehydes: Category members and supporting chemicals demonstrate skin and eye irritationNo evidence of skin sensitizationLow acute toxicity by dermal and oral exposureModerate acute inhalation toxicityModerate to high toxicity by repeated inhalation exposuresModerate toxicity by repeated-dose oral administrationLow hazards for reproductive and developmental toxicity[EPA ChAMP: Hazard Characterization] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (84%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | YQ1500000 |
| 관세 코드 | 2912.19.5000 |
| 위험 문구(R) | 36/37/38-38 |
| 위험 표시 | Xi |
| 안전 문구(S) |
용도
출처
Reported found in essential oils of citrus peels, lemon, caviar, cooked beef, chicken, lamb, pork, coriander leaf, cucumber, fish, grapefruit juice, apple, orange juice, bilberry, cranberry, raspberry, blackberry, carrot, celery, baked potato, Gruyere cheese, Russian cheese, butter, milk, fatty fish, hop oil, beer, cognac, tea, peanut oil, pecan, starfruit, coriander seed, rice, calamus, buckwheat, red sage, loganberry and maté.
용도
Undecanal is a flavoring agent that is a liquid, colorless or pale yellow, with a sweet odor. it is soluble in most fixed oils, mineral oil, and propylene glycol; insoluble in glycerin. it is obtained by chemical synthesis. it is also termed aldehyde c-11 undecyclic and n-undecyl aldehyde.
일반 설명
Undecanal is a volatile flavor compound identified in grapefruit oil and orange essential oil. It is used as a pharmaceutical intermediate.
제조 및 합성 방법
제조 방법
Usually prepared by oxidation of the corresponding alcohol or reduction of the corresponding acid.