카페인
카페인 · 1H-퓨린-2,6-디온,3,7-디하이드로-1,3,1H-PURINE-2,6-DIONE,3,7-DIHYDRO-1,3,7-TRIMETHYL,THEINE · 과라닌 · 메틸테오브롬 · 스팀 · 카티펠 · 코페인 · 테인
식별자 및 물리적 특성
| CAS No. | 58-08-2 |
|---|---|
| 분자식 | C8H10N4O2 |
| 평균 분자량 | 194.19 g/mol |
| 단동위원소 질량 | 194.08037556 g/mol |
| SMILES | Cn1c(=O)c2c(ncn2C)n(C)c1=O |
| InChIKey | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
| PubChem CID | 2519 |
| ChEMBL | CHEMBL113 |
| ChEBI | CHEBI:27732 |
| EC No. | 200-362-1 |
| DTXSID | DTXSID0020232 |
| 현지명 | 카페인 |
화학 및 물리적 성질
| XLogP | -0.1 |
|---|---|
| 극성 표면적 | 58.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 293 |
| 물질 분류 | Biological Agents -> Plant ToxinsStimulantWaste-water effluent contaminant |
| 의약품 | DEA NFLIS-Drug Category -> StimulantsPharmaceuticals -> Listed in ZINC15Pharmaceuticals -> AnalgesicsPharmaceuticals -> Metabolite of Theophylline |
| 화장품 | Cosmetics ingredient -> Conditioning/EmollientMoisturizing/HumectantOther (Specify)Cosmetic ingredients (Caffeine) -> CIR (Cosmetic Ingredient Review)Skin conditioning |
| pH | pH = 6.9 (1% solution)pH (10g/l, 25℃) : 5.5～6.5 |
| SpringerMaterials Properties | Boiling point |
| 농약 | Other TreatmentActive substance -> EU Pesticides database: Not approved |
| LogP(분배 계수) | log Kow = -0.07 |
| 냄새 | Odorless100.00%에서. 냄새 없는 |
| 맛 | Bitter taste |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.23 at 64 °F (NTP, 1992) - Denser than waterwill sink1.23 at 18 °C/4 °C1.23 g/cm³ |
| 향미제 | EU Flavoring substances |
| 녹는점 | 234-236.5 °C(lit.) |
| 끓는 점 | 178°C |
| 증기압 | 20 hPa ( 80 °C) |
| FEMA | 2224 | CAFFEINE |
| 굴절률 | 1.6590 (estimate) |
| 인화점 | 178°C |
| 저장 조건 | 2-8°C |
| 용해도 | 물에 조금 녹고, 끓는 물에 잘 녹고, 에탄올에는 약간 녹습니다(96%). 알칼리 벤조산염 또는 살리실산염의 농축 용액에 용해됩니다. |
| pKa(산도 계수) | pKa 0.6 (Uncertain) |
| 물리적 상태 | 결정 또는 결정성 분말 |
| 색상 | 부드러운 흰색 또는 흰색 |
| 향취 유형 | 냄새 없는 |
| 용해도 | 20g/L(20℃) |
| Merck | 14,1636 |
| BRN | 17705 |
| 헨리 상수 | 9.0×105 mol/(m3Pa) at 25℃, HSDB (2015) |
| 안정성 | 안정적인. 강산, 강염기, 강산화제, 요오드, 은염, 탄닌과 호환되지 않습니다. 용액에서는 빛에 약하게 민감합니다. |
| 화장품 원료 기능 | 향기피부 컨디셔닝향수 |
| InChI | 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
| InChIKey | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
| SMILES | [n]1(c2c(nc1)N(C(=O)N(C2=O)C)C)C |
| LogP(분배 계수) | -0.07 |
| NIST | Caffeine(58-08-2) |
| EPA | Caffeine (58-08-2) |
화학적 성질
Caffeine is the alkaloid 1,3,7-trimethylxanthine. It is one of the xanthine derivatives present up to 1.5% in seeds of coffee (Coffea arabica L.) and up to 5% in the leaves of tea (Camelia sinensis). It is a component of the beverages made from these plants. Caffeine is also a component of chocolate (Theobroma cacao) and the cola nut (Cola acuminata Schott and Endel. and related species), the extract of which is used in cola drinks. It is virtually odorless. Caffeine is added to cola-type beverages for its enhancement of flavor. Subtle and subliminal flavors are widely appreciated by consumers and caffeine has a modifying effect on other components of the beverage. The threshold for detecting the presence of caffeine in liquid foods varies depending on the nature of other substances present, but lies close to the level characteristic of currently produced cola-type beverages. The threshold for detection of caffeine in water has been shown to be 0.0095%; in liquid foods, 0.0184%. In one study, panelists could distinguish a solution containing 0.0058% caffeine from the control. The threshold for detecting taste difference between an aqueous solution of caffeine and a water control was also shown to be 0.005% caffeine and to distinguish bitterness, 0.011% caffeine. In aqueous solutions containing threshold and subthreshold concentrations of caffeine, sucrose, citric acid and salt, all compounds depressed the taste intensity of each other.*
안전 및 규제
| GHS 분류 | WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 0.6% (13 of 2217) of reports.H302 (98.9%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 규제 정보 | Chemical: 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Reg. (EU) 2024/2766Status: Active Update: 20-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10085Caffeine: Does not have an individual approval but may be used under an appropriate group standard |
| 운송 라벨(DOT) | Poison |
| 화재 위험 | Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| 화재 가능성 | Combustible. |
| 건강 유해성 | SYMPTOMS: Symptoms of exposure to this compound may include central nervous system stimulation, less drowsiness, less fatigue, more rapid and clearer flow of thought, decreased reaction time, affects on muscular coordination, accurate timing and arithmetic skills, nervousness, restlessness, insomnia, tremors and hyperesthesia. At higher doses, symptoms include focal and generalized convulsions, Cheyne-Stokes respiration, apnea of preterm infants, vomiting, nausea, effects on circulatory system, small decreases in heart rate, tachycardia, arrhythmias, premature ventricular contractions and vasodilation. Overdosage may cause death, emesis, convulsions, excitement, mild delirium, sensory disturbances such as ringing in the ears and flashes of light, tense and tremulous muscles, extrasystoles and quickened respiration. Continued excessive use may lead to digestive disturbances, constipation, palpitations, shortness of breath and depressed mental states. Other symptoms may include pulmonary edema, myocardial infarction, ventricular fibrillation, stomach cramps, chills, cerebral edema and hypokalemia. It may also cause rapid pulse, hallucinations, photophobia, gastroenteric distress and diuresis. Anxiety and irritability may occur. Gastric irritation, headache, fever, agitation, hyperventilation and respiratory failure may also occur. Dizziness has been reported. It may also cause irritation of the skin, eyes, mucous membranes and respiratory tract. |
용도
개요
카페인(caffeine)은 메틸크산틴 계열의 중추신경계통(CNS) 각성제이다.알칼로이드의 일종이다. 세계에서 가장 널리 사용되는 향정신성 약물이다. 다른 많은 향정신성 물질과는 달리, 거의 모든 세계에서 합법적이며 규제가 없다.
용도
카페인은 건강에 긍정적인 영향과 부정적인 영향을 모두 줄 수 있다. 기관지 형성 장애로 인한 미숙아 호흡장애, 미숙아 무호흡 등을 치료하고 예방할 수 있다. 카페인 구연산염은 WHO의 필수 의약품 모델 목록에 있다.파킨슨 병을 포함한 일부 질병에 대해서는 약간의 보호 효과를 나타낼 수있다.
개요
Caffeine is an alkaloid purine belonging to the group of organic compounds called methylxanthines. Pure caffeine is a white, crystalline, bitter-tasting compound. Caffeine is found in a number of plants, principally coffee and tea plants, as well as cola and cacao nuts. In plants, caffeine functions as a natural pesticide to deter insects.
출처
Reported found in coffee and guarana.
역사
Runge isolated caff eine from coffee in 1819. Caffeine derives its name from the Kaffa region of Ethiopia. Caffeine comes from the German kaffeine, which in turn is derived from the German word for coffee, kaffee. In 1827, a compound isolated from tea was named theine, but this was eventually shown to be caffeine.
용도
Caffeine is a bitter, white crystalline xanthine alkaloid that acts as a stimulant drug and a reversible acetylcholinesterase inhibitor. Caffeine is found in varying quantities in the seeds, leaves, and fruit of some plants, where it acts as a natural pesticide that paralyzes and kills certain insects feeding on the plants. In humans, caffeine acts as a central nervous system stimulant, temporarily warding off drowsiness and restoring alertness. Caffeine is a cardiac and respiratory stimulant; diuretic. Caffeine is toxic at sufficiently high doses.
일반 설명
Odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless.