ニコチン酸エチル
Ethyl Nicotinate
基本情報
- CAS
614-18-6- 標準SMILES
CCOC(=O)c1cccnc1- InChIKey
XBLVHTDFJBKJLG-UHFFFAOYSA-N- 分子式
- C8H9NO2
- 平均分子量
- 151.16 g/mol
- 単同位体質量
- 151.06332853
概要
Ethyl nicotinate is a member of pyridines and an aromatic carboxylic acid.
名称と識別子
- 優先名称
- Ethyl Nicotinate
- IUPAC
- ethyl pyridine-3-carboxylate
- 現地名
- ニコチン酸エチル
- 英語名
- Ethyl nicotinate
- 分子式
- C8H9NO2
- 分子量
- 151.16
名称と別名
Ethyl nicotinate614-18-6ethyl pyridine-3-carboxylateEthylnicotinate3-Pyridinecarboxylic acid, ethyl esterNicotinic acid, ethyl esterNikethanIgnicutIgnocutMucothermNicaethanNikithan
名称をさらに表示
ニコチン酸エチルピリジン-3-カルボン酸エチルエチル=ニコチナート3-ピリジンカルボン酸エチルニコチン酸エチル, 99%エチル ピリジン-3-カルボキシラートETHYL 3-PYRIDINECARBOXYLATENICOTINIC ACID ETHYL ESTEREthyl nicotinatethyl nicotinoateETHYL 3-PYRIDINECARBOXYLATE FOR SYNTHESIApamid
Ethyl-nicotinateBa 2673DTXSID9046526NIJ3H353YHNSC-8872DTXCID70265263-carboethoxypyridineRefChem:139015
データベース識別子
- CAS
614-18-6- PubChem CID
- 69188
- DTXSID
DTXSID9046526- ChEMBL
CHEMBL2251611- ChEBI
CHEBI:192166- UNII
- NIJ3H353YH
- EC Number
- 210-370-7
- Nikkaji
- J27.971D
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 39.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 136
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Pyridines
CosmeticsSkin conditioning
SpringerMaterials PropertiesChemical shift
LogP1.34
Flavoring AgentsEU Flavoring substances
Physical DescriptionClear light yellow liquid; mp = 8-10 deg C; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- 9 °C · 9 °C
- 沸点
- 224 °C · 224 °C
- 比重(密度)
- 1.11 · 1.11
- 蒸気圧
- 4.2 · 4.2-5.5Pa at 20-25℃
- 屈折率
- 1.5 · 1.50
- 闪点
- 93 °C · 93 °C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 50 g/リットル · 50g/リットル
- 酸解離定数(Pka)
- 1 · pK1:3.35(+1) (25°C)
- 外見
- clear liquid
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H319 (90.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1447 reports by companies from 12 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 3-Pyridinecarboxylic acid, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 08-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23786
Ethyl 3-pyridinecarboxylate: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [EFSA] An irritant that may cause serious eye injury; [Sigma-Aldrich MSDS] See Nicotinic acid.
Hazard Classes and CategoriesEye Irrit. 2 (90.3%)
安全データ
- F
- 8-9-23
- wgk
- 3
- tsca
- TSCA listed
- 毒性
- LD50 orally in Rabbit: > 2005 mg/kg
- hs_code
- 2933399090
- risk_code
- 37/38-41-36/38-36/37/38
- 化審法
- (5)-6766
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-39-37/39-36
化学と産業
用途と製造
UsesA flavoring agent that naturally occurs in apricots, arctic bramble, beer, and papaya; [EFSA]
Use ClassificationCosmetics -> Skin conditioning
General Manufacturing Information3-Pyridinecarboxylic acid, ethyl ester: ACTIVE
応用分野
用途有機合成原料。
説明Ethyl nicotinate is a chemical attractant used to prevent and control plant pests. Ethyl nicotinate was found to be a potent attractant forThrips obscuratus in peaches and apricots. It is more attractive than ripe fruit and catches peak at harvest. Long season trapping demonstrated the efficiency of chemical traps compared to unbaited traps. The attractiveness of the chemical was maintained for at least 2 weeks when 50 μl of the chemical was placed in an open 2 ml vial cap. Various pyralids, geometrids (Lepidoptera), and chironomids (Diptera) were also attracted in low numbers to ethyl nicotinate[1].
使用Ethyl nicotinate is a nicotinic acid derivative used for skin-conditioning cosmetics.
上流・下流製品情報
下流製品
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