基本情報
- CAS
24817-51-4- 標準SMILES
CCC(C)C(=O)OCCc1ccccc1- InChIKey
KVKKTLBBYFABAZ-UHFFFAOYSA-N- 分子式
- C13H18O2
- 平均分子量
- 206.28 g/mol
- 単同位体質量
- 206.13067981
概要
phenethyl 2-methylbutyrate has been reported in Mentha spicata and Mentha longifolia with data available.
名称と識別子
- 優先名称
- Phenylethyl 2-methylbutyrate
- IUPAC
- 2-phenylethyl 2-methylbutanoate
- 現地名
- 2-メチル酪酸フェネチル
- 英語名
- FEMA 3632
- 分子式
- C13H18O2
- 分子量
- 206.28
名称と別名
24817-51-4Phenethyl 2-methylbutyrate2-Phenylethyl 2-methylbutanoateButanoic acid, 2-methyl-, 2-phenylethyl esterPhenylethyl 2-methylbutyrateButyric acid, 2-methyl-, phenethyl esterFEMA No. 3632DTXSID20475674D2I5SJ45QDTXCID0027567RefChem:860578246-476-5
名称をさらに表示
2-メチル酪酸フェネチル2-メチルブタン酸2-フェニルエチル2-メチル酪酸2-フェニルエチル2-フェニルエチル 2-メチルブタノアートANATOLYLrose butanoateexyl octanoateFEMA 3632 USP/EP/BPPhenethyl2-Methylbutanoate2-Methylbutyric acid esterPHENYLETHYL-2-METHYLBUTYRATPHENYLETHYL-2-METHYLBUTYRATE
phenethyl 2-methylbutanoate2-Phenylethyl 2-methylbutyratePhenylethyl 2-methylbutanoateBenzylcarbinyl 2-methylbutyrateFEMA 3632beta-Phenethyl alpha-methylbutanoatebeta-Phenylethyl alpha-methylbutanoateMFCD00061557
データベース識別子
- CAS
24817-51-4
物性
構造計算による物性
- XLogP
- 3.5
- 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
- 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
FragrancesFragrance Ingredient (Phenylethyl 2-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.974-0.980
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
136.00 °C. @ 30.00 mm Hg
230 °C
Refractive Index1.481-1.489
Physical DescriptionColourless liquid; sweet floral fruity odour with a warm, oily-herbaceous undertone
物理化学的性質
- 沸点
- 305.14 °C · 305.14°C (rough estimate)
- 比重(密度)
- 0.975 g/mL · 0.975 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.486(lit.)
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 100% (262 of 262) of all reports.
Not Classified
Aggregated GHS information provided per 262 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 2-methyl-, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 2-methyl-, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 2-methyl-, 2-phenylethyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EK7902510
- 毒性
- LD50 orl-rat: >5 g/kg FCTOD7 26,399,88
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsMembrane
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 2-methyl-, 2-phenylethyl ester: ACTIVE
応用分野
天然物の起源Reported found in mint.
使用FEMA 3632 has found some use in flavor compositions, mainly in imitation Peppermint, which is still a very difficult problem in spite of intense and very fruitful research into that oil.
調製方法
製造方法By esterification of phenethyl alcohol with α-methylbutyric acid.
上流・下流製品情報
上流原料
サプライヤー48 社
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
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