基本情報
- 標準SMILES
CCOC(=O)CCc1ccccc1- InChIKey
JAGZUIGGHGTFHO-UHFFFAOYSA-N- 分子式
- C11H14O2
- 平均分子量
- 178.23 g/mol
- 単同位体質量
- 178.09937969
概要
Ethyl phenylpropionate is a clear colorless liquid. (NTP, 1992)
名称と識別子
- 優先名称
- Ethyl 3-phenylpropionate
- IUPAC
- ethyl 3-phenylpropanoate
- 現地名
- 3-フェニルプロピオン酸エチル
- 英語名
- Ethyl 3-phenylpropionate
- 分子式
- C11H14O2
- 分子量
- 178.23
名称と別名
名称をさらに表示
データベース識別子
- CAS
2021-28-5- PubChem CID
- 16237
- DTXSID
DTXSID9047095- ChEMBL
CHEMBL2252095- ChEBI
CHEBI:173833- UNII
- 58E9Z9V64D
- EC Number
- 217-966-6
- Nikkaji
- J136.534G
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 5
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 148
実験および物理化学的性質
LogP
2.73
2.73
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
Solubility
less than 1 mg/mL at 77 °F (NTP, 1992)
0.22 mg/mL at 25 °C
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
477 °F at 760 mmHg (NTP, 1992)
247.00 to 249.00 °C. @ 760.00 mm Hg
247-249 °C
Physical Description
Ethyl phenylpropionate is a clear colorless liquid. (NTP, 1992)
Colourless, somewhat oily liquid, sweet, fruity, honey-like odour
物理化学的性質
- 融点
- 122 · 122-124 °C
- 沸点
- 247 · 247-248 °C(lit.)
- 比重(密度)
- 1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.494(lit.)
- FEMA
- 2455 · 2455 | ETHYL 3-PHENYLPROPIONATE
- 闪点
- 226 °F · 226 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- クロロホルム(可溶)、DMSO(微量)、メタノール
- 外見
- 油
- 色
- 無色
- 比重
- 1.013 · 1.013
- 臭い (Odor)
- 100 %で。ヒヤシンス · 100.00%で。ヒヤシンス ローズ ハニー フルーティー ラム
- においのタイプ
- 花柄
- 由来生物
- synthetic
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 25 ºC
- JECFA Number
- 644 · 644
- BRN
- 1910432 · 1910432
- 主な用途
- フレーバーそして香料
- InChI
- 1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
- InChIKey
- JAGZUIGGHGTFHO-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CCc1ccccc1
- LogP
- 2.79 · 2.79
- CAS データベース
- 2021 · 2021-28-5(CAS DataBase Reference)
- NISTの化学物質情報
- Benzenepropanoic acid, ethyl ester(2021-28-5)
- EPAの化学物質情報
- 3 · Ethyl 3-phenylpropionate (2021-28-5)
化学的性質
化学的特性Ethyl 3-phenylpropionate has an ethereal, rum, fruity, floral odor.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 98.6% (146 of 148) of all reports.
Not Classified
Aggregated GHS information provided per 148 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzenepropanoic acid, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenepropanoic acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
ETHYL PHENYLPROPIONATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- 化審法
- (3)-1730
- 消防法
- 危-4-3-III
- safety_code
- 23-24/25
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
応用分野
用途有機合成原料。
天然物の起源Reported found in rum, passion fruit, plum brandy, caja fruit (Spondias lutea L.) and checkur (Alpinia sessilis).
使用Ethyl 3-phenylpropionate is used as an active pharmaceutical ingredient intermediate. It is also used in the synthesis of pyrimidine based inhibitors of cyclin-dependant kinases.
一般的な説明Clear colorless liquid.
調製方法
製造方法By hydrogenation of the corresponding ethyl cinnamate in the presence of nickel in alcohol solution.
上流・下流製品情報
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