基本情報
- CAS
103-60-6- 標準SMILES
CC(C)C(=O)OCCOc1ccccc1- InChIKey
MJTPMXWJHPOWGH-UHFFFAOYSA-N- 分子式
- C12H16O3
- 平均分子量
- 208.25 g/mol
- 単同位体質量
- 208.10994437
概要
2-Phenoxyethyl isobutyrate is an aromatic ether.
名称と識別子
- 優先名称
- Phenoxyethyl isobutyrate
- IUPAC
- 2-phenoxyethyl 2-methylpropanoate
- 現地名
- イソ酪酸2-フェノキシエチル
- 英語名
- Phenoxyethyl isobutyrate
- 分子式
- C12H16O3
- 分子量
- 208.25
名称と別名
2-Phenoxyethyl isobutyrate103-60-6Phenoxyethyl isobutyrate2-Phenoxyethyl 2-methylpropanoatePROPANOIC ACID, 2-METHYL-, 2-PHENOXYETHYL ESTERIsobutyric acid, 2-phenoxyethyl esterFEMA No. 2873DTXSID7042279NSC-22721043ENB1627ZDTXCID5022279RefChem:89013
名称をさらに表示
2-フェノキシエチルイソブチレ-トイソ酪酸2-フェノキシエチルイソ酪酸フェノキシエチル2-フェノキシエタノールイソブチラート2-メチルプロパン酸2-フェノキシエチル2-フェノキシエチル 2-メチルプロパノアートFEMA 2873PhenoxyethyLPhenoxyethyl isobuty2-PhenoxyethylisobutyratISOBUTYRATE, 2-PHENOXYETHYL2-PhenoxyethylIsobutyrate>PHENOXYETHYL ISOBUTYRATE BETA
203-127-1MFCD00027363Ethylene glycol monophenyl ether isobutyrateEINECS 203-127-1phenoxyethylisobutyratUNII-43ENB1627ZBRN 2215248Phenoxy ethyl isobutyrate
データベース識別子
- CAS
103-60-6
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 35.5 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
- 6
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 183
実験および物理化学的性質
CosmeticsCosmetics ingredient -> Flavor; Fragrance; Moisturizing/Humectant; Other (Specify); Preservative/Stabilizer; Solvent
Fragrances
Fragrance Ingredient (2-Phenoxyethyl isobutyrate) -> IFRA transparency List
Fragrance
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility210 mg/L @ 20 °C (exp)
Boiling Point125.00 to 127.00 °C. @ 4.00 mm Hg
Physical DescriptionCBI; Liquid
物理化学的性質
- 沸点
- 125 · 125-127 °C4 mm Hg(lit.)
- 比重(密度)
- 1.044 g/mL · 1.044 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.77 Pa · 0.77Pa at 25℃
- 屈折率
- 20 · n20/D 1.493(lit.)
- FEMA
- 2873 · 2873 | 2-PHENOXYETHYL ISOBUTYRATE
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
This chemical does not meet GHS hazard criteria for 99.9% (1678 of 1680) of all reports.
Not Classified
Aggregated GHS information provided per 1680 reports by companies from 2 notifications to the ECHA C&L Inventory.
Warning
H320: Causes eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 2-phenoxyethyl ester
Hazard Traits - Respiratory Toxicity
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Propanoic acid, 2-methyl-, 2-phenoxyethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-methyl-, 2-phenoxyethyl ester 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)
REACH registered substance: 2-phenoxyethyl isobutyrate (EC: 203-127-1)
Propanoic acid, 2-methyl-, 2-phenoxyethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 2-phenoxyethyl ester: Human health tier I assessment
Hazard Classes and Categories
Not Classified
Specific target organ toxicity - Single exposure - Category 3 (Narcotic effects)
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UA2470910
- 毒性
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesDeodorizer
Industry UsesFragrance
Household Products
Cosmetics product ingredient: 2-Phenoxyethyl isobutyrate
Information on 144 consumer products that contain Phenoxyethyl Isobutyrate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Plastics Material and Resin Manufacturing
Propanoic acid, 2-methyl-, 2-phenoxyethyl ester: ACTIVE
応用分野
天然物の起源Has apparently not been reported to occur in nature.
使用2-Phenoxyethyl isobutyrate is a member of the fragrance structural group Aryl Alkyl Alcohol Simple Acid Esters
調製方法
製造方法From the corresponding phenoxyethyl alcohol and isobutyric acid in the presence of boric acid in benzene solution.
上流・下流製品情報
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