基本情報
- CAS
103-58-2- 標準SMILES
CC(C)C(=O)OCCCc1ccccc1- InChIKey
VBTAKMZSMFMLGT-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
3-phenyl propyl isobutyrate has been reported in Chamaemelum nobile with data available.
名称と識別子
- 優先名称
- 3-Phenylpropyl isobutyrate
- IUPAC
- 3-phenylpropyl 2-methylpropanoate
- 現地名
- イソ酪酸 3-フェニルプロピル
- 英語名
- 3-PHENYLPROPYL ISOBUTYRATE
- 分子式
- C13H18O2
- 分子量
- 206.28
名称と別名
3-Phenylpropyl isobutyrate103-58-23-Phenylpropyl 2-methylpropanoateHydrocinnamyl isobutyrate3-phenyl propyl isobutyrateHydrocinnamyl 2-methylpropanoateISOBUTYRIC ACID, 3-PHENYLPROPYL ESTERFEMA No. 2893Propanoic acid, 2-methyl-, 3-phenylpropyl esterY9O48YFN18NSC-404455DTXSID7059276
名称をさらに表示
イソ酪酸 3-フェニルプロピル2-メチルプロピオン酸3-フェニルプロピル2-メチルプロパン酸3-フェニルプロピルイソ酪酸3-フェニルプロピル3-フェニルプロピルイソブチレ-ト3-フェニルプロピル 2-メチルプロパノアートFEMA 28933-phenylpropylTyrosine Impurity 273-Phenylpropylisobutyrat3-PHENYLPROPYL ISOBUTYRATE 98+%3-Phenylpropyl isobutyrate(kosher)
RefChem:504794DTXCID2032764203-125-0Phenylpropyl isobutyrateIsobutyric Acid 3-Phenylpropyl EsterMFCD00082227Phenylpropyl iso-butyrateWLN: 1Y1&VO3R
データベース識別子
- CAS
103-58-2
物性
構造計算による物性
- XLogP
- 3.6
- 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
- 181
実験および物理化学的性質
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3-Phenylpropyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.975-0.981
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
282.00 °C. @ 760.00 mm Hg
258 °C
Refractive Index1.483-1.493
Physical DescriptionColourless liquid, fruity-balsamic sweet odour
物理化学的性質
- 融点
- -60 °C · -60 °C
- 沸点
- 282 °C · 282 °C (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% (235 of 235) of all reports.
Not Classified
Aggregated GHS information provided per 235 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 3-phenylpropyl ester
Regulation (EC) No 1831/2003 (amended)
Propanoic acid, 2-methyl-, 3-phenylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 3-phenylpropyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- NQ5440000
- hs_code
- 2915.90.2000
- 化審法
- (3)-1041, (3)-1045
- 消防法
- 危-4-3-III
- safety_code
- 24/25
- 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
General Manufacturing InformationPropanoic acid, 2-methyl-, 3-phenylpropyl ester: ACTIVE
応用分野
使用3-Phenylpropyl isobutyrate finds some use in Jasmin compositions, partly as a modifier for Benzyl-isobutyrate, partly as a supporting note for fruity-balsarnic ingredients. It works well with Styrax, which tends to produce a rather "dead" note in floral compositions.3-Phenylpropyl isobutyrate also finds use in flavor compositions, mainly in imitation Apple, Apricot, Peach, Pear, Pineapple, Plum, Quince, etc. and the concentration used is equivalent to about 1 to 5 ppm in the finished product.
一般的な説明3-Phenylpropyl isobutyrate belongs to the cinnamyl phenylpropyl group of fragrance materials. It is the key volatile constituent of Roman camomile essential oil.
調製方法
製造方法By esterification of hydrocinnamic alcohol with n-butyric acid.
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