운데실렌알데히드
10-운데세날 · 운데실렌알데히드 · 운데실렌알 · ALDEHYDE C-11 UNDECYLENIC · INTRELEVEN ALDEHYDE · UNDECYLENIC ALDEHYDE · 10-UNDECENYL ALDEHYDE · FEMA 2363
식별자 및 물리적 특성
| CAS No. | 112-45-8 |
|---|---|
| 분자식 | C11H20O |
| 평균 분자량 | 168.28 g/mol |
| 단동위원소 질량 | 168.15141526 g/mol |
| SMILES | C=CCCCCCCCCC=O |
| InChIKey | OFHHDSQXFXLTKC-UHFFFAOYSA-N |
| PubChem CID | 8187 |
| ChEMBL | CHEMBL3185269 |
| ChEBI | CHEBI:125536 |
| EC No. | 203-973-1 |
| DTXSID | DTXSID3037757 |
| 현지명 | 운데실렌알데히드 |
화학 및 물리적 성질
| XLogP | 3.8 |
|---|---|
| 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 | 108 |
| 지질 | Fatty Acyls [FA] -> Fatty aldehydes [FA06] |
| SpringerMaterials Properties | Optical coefficient |
| 향료 | Fragrance Ingredient (10-Undecenal) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.840-0.8500.84 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | 30 mg/L @ 20 °C (exp)soluble in propylene glycol and most fixed oilsinsoluble in glycerol and water(in ethanol)클로로포름(적게), 에틸아세테이트(약간)에 용해됨 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 끓는 점 | 98.00 to 100.00 °C. @ 3.00 mm Hg235 °C98-100 °C3 mm Hg(lit.) |
| 굴절률 | 1.441-1.447n20/D 1.4427(lit.) |
| Physical Description | Liquidcolourless to light yellow liquid with a fatty, rose-like odour on dilution |
| 녹는점 | 7°C |
| 증기 밀도 | >1 (vs air) |
| 증기압 | 8.7Pa at 25℃ |
| FEMA | 3095 | 10-UNDECENAL |
| 인화점 | 199 °F |
| 저장 조건 | 2-8°C |
| pKa(산도 계수) | 0[at 20 ℃] |
| 물리적 상태 | 결정 또는 결정성 분말 |
| 색상 | 하얀색 |
| 비중 | 0.84 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 왁시 알데히딕 로즈 만다린 시트러스 비눗물 지방 |
| 향취 유형 | 알데히드계 |
| 생물학적 소스 | synthetic |
| 용해도 | 불용성 |
| JECFA Number | 330 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향기향수 |
| InChI | 1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2 |
| InChIKey | OFHHDSQXFXLTKC-UHFFFAOYSA-N |
| SMILES | [H]C(=O)CCCCCCCCC=C |
| LogP(분배 계수) | 4.672 at 25℃ |
| NIST | 10-Undecenal(112-45-8) |
| EPA | 10-Undecenal (112-45-8) |
화학적 성질
10-Undecenal was identified, for example, in coriander leaf extract. It is a colorless liquid with a fatty, green, slightly metallic, heavy, floral odor. The aldehyde can be synthesized from undecylenic acid, for example, by hydrogenation of the acid chloride (Rosenmund reduction) or by reaction with formic acid in the vapor phase in the presence of titanium dioxide. In perfumery, 10-undecenal is one of the aldehydes essential for creating the “aldehydic note.” Mixtures containing undecenals with the double bond in other positions (9-, 8-, 7-) are also marketed and used in fragrances, for example, Aldehyde C11 Iso (Givaudan), Intreleven aldehyde (IFF).
안전 및 규제
| GHS 분류 | WarningH315 (97.2%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1818 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H227: Combustible liquid [Warning Flammable liquids] |
|---|---|
| 규제 정보 | Chemical: 10-UndecenalRegulation (EC) No 1831/2003 (amended)10-Undecenal is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 10-Undecenal 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: 28-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/1273710-Undecenal: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (97.2%)Flammable liquids - Category 4 |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | YQ2835000 |
| 운송 번호(UN) | NA1993 |
| 독성 | rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Cosmetics Toxicology. Vol. 11, Pg. 479, 1973. |
| 관세 코드 | 29121900 |
| 위험 문구(R) | 38-10 |
| 위험 표시 | Xi |
| 안전 문구(S) | 24/25-37/39-26 |
| 위험 등급 | CBLAquatic Chronic 3Skin Irrit. 2Skin Sens. 1B |
| 기존화학 물질 | KE-35080 |
| 저장 분류 |
용도
출처
Reported found in coriander leaf (Coriandrum sativum L.).
용도
10-Undecylenic Aldehyde is derived from the reduction of Undecylenic Acid (U788820) which is used for the manufacture of pharmaceuticals, cosmetics and perfumery, including antidandruff shampoos, antimicrobial powders and as a musk in perfumes and aromas.
제조 및 합성 방법
제조 방법
By oxidation of the corresponding alcohol or reduction of the corresponding acid; by passing vapors of formic acid and undecylenic acid over TiO2 at 250°C under pressure; by passing vapors of undecylenic acid and methanol over a manganese dioxidebased catalyst; or by reduction of ethyl undecylenate with lithium hydride and sodium in tetrahydrofuran solution at very low temperature (–50°C).