메틸니코티네이트
메틸니코티네이트 · NICOTINIC ACID METHYL ESTER · FEMA 3709 · METHYL PYRIDINE-3-CARBOXYLATE · Nicometh · METHYL 3-PYRIDINECARBOXYLATE · Nikomet · Methyl niacin
식별자 및 물리적 특성
| CAS No. | 93-60-7 |
|---|---|
| 분자식 | C7H7NO2 |
| 평균 분자량 | 137.14 g/mol |
| 단동위원소 질량 | 137.04767847 g/mol |
| SMILES | COC(=O)c1cccnc1 |
| InChIKey | YNBADRVTZLEFNH-UHFFFAOYSA-N |
| PubChem CID | 7151 |
| ChEMBL | CHEMBL379845 |
| ChEBI | CHEBI:134761 |
| EC No. | 202-261-8 |
| DTXSID | DTXSID7044471 |
| 현지명 | 메틸니코티네이트 |
화학 및 물리적 성질
| XLogP | 0.8 |
|---|---|
| 극성 표면적 | 39.2 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 125 |
| LogP(분배 계수) | 0.80.83 |
| 용해도 | Soluble47.6 mg/mL at 20 °CSoluble in fatSlightly soluble in waterSoluble (in ethanol)H2O: 0.1 g/mL, 투명 |
| 끓는 점 | 209209.00 °C. @ 760.00 mm Hg204 °C (lit.) |
| 녹는점 | 38-4338 °C42-44 °C (lit.) |
| 증기압 | 0.27 [mmHg]0.4 hPa (25 °C) |
| Physical Description | Solid[Merck Index]White crystalline solidFresh caramelic nutty, mild tobacco aroma |
| Kovats Retention Index | 1100111610981127.11141.21152.21137.41139.21140.11145113611491136.61743177917391767.717931773.5 |
| Collision Cross Section | 126.6 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID7044471] |
| 밀도 | 1.2528 (rough estimate) |
| FEMA | 3709 | METHYL NICOTINATE |
| 굴절률 | 1.5323 (estimate) |
| 인화점 | 204 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 결정 또는 결정성 분말 |
| pKa(산도 계수) | pKa 3.1 (Uncertain) |
| 색상 | 흰색에서 갈색을 띤다 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 따뜻한 허브 담배 |
| 향취 유형 | 약초 |
| 생물학적 소스 | synthetic |
| 용해도 | 무시할 만한 |
| JECFA Number | 1320 |
| Merck | 14,6100 |
| BRN | 113951 |
| 화장품 원료 기능 | 달래는토닉 |
| InChI | 1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 |
| InChIKey | YNBADRVTZLEFNH-UHFFFAOYSA-N |
| SMILES | COC(=O)c1cccnc1 |
| LogP(분배 계수) | 0.68 at 25℃ |
| NIST | Methyl nicotinate(93-60-7) |
| EPA | Methyl nicotinate (93-60-7) |
화학적 성질
Methyl nicotinate is white to brownish crystals or crystalline powder and has a fresh, caramellic, nutty and mild tobacco odor.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.8% (13 of 1623) of reports.WarningH315 (98.6%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (99.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 1623 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 13 of 1623 reports by companies.There are 12 notifications provided by 1610 of 1623 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: 3-Pyridinecarboxylic acid, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Cease Manufacture Update: 08-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19335Status: Active Update: 28-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20643Methyl nicotinate: 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 | Erythema provoked is basis of a methylnicotinate test of anti-inflammatories. [ChemIDplus] Contact irritant that causes non-immunologic contact reactions[ToxPlanet: DOD] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Sigma-Aldrich MSDS] See Ethyl nicotinate and Methyl isonicotinate. |
| Hazard Classes and Categories | Skin Irrit. 2 (98.6%)Eye Irrit. 2 (99.1%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | QT1925000 |
| 독성 | LD50 orally in Rabbit: > 2000 mg/kg |
| 관세 코드 | 29333999 |
| 위험 문구(R) | 36/37/38-36/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
Methyl nicotinate is a skin irritant in man, in particular producing vasodilatation, which is used on purpose in “rubefacient”, to produce a redness or inflammation for a short period of time, often in lip plumper or other lip products. Methyl nicotinate is also an active ingredient of a number of veterinary preparations intended for topical application as a rubefacient for the treatment of a variety of diseases, such as respiratory diseases, vascular disorders (oedema, haematoma), and rheumatoid disorders in cattle and horses (doses not stated; the concentration in the formulated veterinary medicinal product is 2%).
출처
Reported found in ground coffee, roasted filberts, guanabana (Annona muicata L.), roasted peanuts, wild strawberries, vanilla bean, papaya, guava, plum, beer cognac, soursop, malt, wort, Bourbon vanilla and mountain papaya.
용도
Methyl nicotinate (MN) is the methyl ester of nicotinic acid that is used as an active ingredient, a rubefacient and counter-irritant in over-the-counter topical preparations indicated for the temporary relief of aches and pains in muscles,tendons, and joints. The action of methyl nicotinate as a rubefacient is thought to involve peripheral vasodilation.For veterinary purposes，methyl nicotinate is used to treat respiratory diseases, vascular disorders, rheumatoid arthritis, and muscle and joint pains.Methyl nicotinate can be found in in guava fruit, papaya, strawberry, soursop(Annona muricata), beer, grape brandy, coffee, roasted filbert, roasted peanut and Bourbon vanilla.
일반 설명
Methyl nicotinate (or nicotinic acid methyl ester) is used as a rubefacient for the relief of pains in muscles, tendons, and joints. It is also used in food as a flavoring agent.