운데카논산
운데카논산 · 운데카노익애씨드 · 운데칸산 · UNDECANOIC ACID · FEMA 3245 · UNDECYLIC ACID · Hendecylic acid · UNDECYCLIC ACID
식별자 및 물리적 특성
| CAS No. | 112-37-8 |
|---|---|
| 분자식 | C11H22O2 |
| 평균 분자량 | 186.29 g/mol |
| 단동위원소 질량 | 186.16197994 g/mol |
| SMILES | CCCCCCCCCCC(=O)O |
| InChIKey | ZDPHROOEEOARMN-UHFFFAOYSA-N |
| PubChem CID | 8180 |
| ChEMBL | CHEMBL108030 |
| ChEBI | CHEBI:32368 |
| EC No. | 203-964-2 |
| DTXSID | DTXSID8021690 |
| 현지명 | 운데카논산 |
화학 및 물리적 성질
| XLogP | 3.7 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 9 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 121 |
| 물질 분류 | Other Classes -> Organic Acids |
| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101] |
| 화장품 | Cosmetic ingredients (Undecanoic Acid) -> CIR (Cosmetic Ingredient Review)AntiseborrhoeicCleansingEmulsifying |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Undecanoic acid) -> IFRA transparency List |
| LogP(분배 계수) | 4.42 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.891 (USCG, 1999) - Less dense than waterwill float0.9948 (20 °C/20 °C)0.89 g/cm3 (20℃) |
| 향미제 | EU Flavoring substances |
| 용해도 | 0.0522 mg/mLInsoluble in watervery soluble in alcohol, chloroform, acetone(in ethanol)0.05g/l 불용성 |
| 인화점 | greater than 230 °F (USCG, 1999)>230 °F |
| 끓는 점 | 442.2 °F at 160 mmHg (USCG, 1999)284 °C228 °C160 mm Hg(lit.) |
| 녹는점 | 28-31 °C(lit.) |
| 굴절률 | 1.4202 |
| FEMA | 3245 | UNDECANOIC ACID |
| 저장 조건 | room temp |
| 물리적 상태 | 저융점 고체 |
| pKa(산도 계수) | 4.79±0.10(Predicted) |
| 비중 | 0.9948 |
| 색상 | 흰색에서 연한 노란색 |
| 냄새 | 100.00%에서. 밀랍 크림 치즈 지방 코코넛 |
| 향취 유형 | 밀랍같은 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 0.6%(V) |
| 용해도 | 불용성 |
| JECFA Number | 108 |
| BRN | 1759287 |
| 헨리 상수 | 7.7×100 mol/(m3Pa) at 25℃, Yaws (2003) |
| 화장품 원료 기능 | 계면활성제 - 유화제피지 억제향기계면활성제 - 세정세척제 |
| InChI | 1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) |
| InChIKey | ZDPHROOEEOARMN-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCCC(O)=O |
| LogP(분배 계수) | 4.50 |
| NIST | Undecanoic acid(112-37-8) |
| EPA | Undecanoic acid (112-37-8) |
화학적 성질
white to pale yellowish low melting solid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.2% (2 of 167) of reports.WarningH315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 167 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Undecanoic acidUndecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Undecanoic acid 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: 16-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16828Undecanoic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| 화재 위험 | Special Hazards of Combustion Products: Dust explosion is possible. (USCG, 1999) |
| 건강 유해성 | May be harmful by inhalation, ingestion or skin absorption. Material is irritating to mucous membrane and upper respiratory tract. Causes eye and skin irritation. (USCG, 1999) |
| 유해성 요약 | A mild skin irritantCauses convulsions in intravenous lethal-dose studies of mice[RTECS] Causes severe skin irritation and serious eye injuryBrief contact can causes second- and third-degree skin burnsVapors, dust, or mist causes severe eye and throat irritation and may cause injury to the eye and lung[CHRIS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Sigma-Aldrich MSDS] |
| 반응성 그룹 | Acids, Carboxylic |
| Reactivity Profile |
용도
개요
Undecanoic acid is a saturated fatty acid containing eleven carbons (C11:0). It is cytotoxic to certain filamentous fungi and is used to study fungal mechanisms of resistance. Undecanoic acid is also used to acylate larger molecules.
출처
Occurs naturally in butter and in the oil of Artemisisa frigida Willd.; also reported found in the oils of Chamaecyparis pisifera Engl., wild thyme, Thymus marschollianus and coconut. Also reported found in apple, banana, sour cherry, lemon and mandarin peel oil, grapefruit juice, guava, grapes, papaya, many cheeses, milk powder, chicken and beef fat, cooked mutton, cured pork, beer, cognac, rum, whiskies, white wine, tea, coconut milk, beans, licorice, mango, mushrooms, rice, sake, wort, loquat, scallop and maté.
용도
Intermediates of Liquid Crystals
일반 설명
White crystalline solid. Insoluble in water. Specific gravity 0.85. Hence floats on water.
제조 및 합성 방법
제조 방법
Hendecanoic acid can be produced by reduction of Undecylenic acid, which is generally obtained from Castor oil.