alpha-Methylbenzyl butyrate (HCID 570574)

概要

1-Phenylethyl butyrate is a carboxylic ester. It is functionally related to a benzyl alcohol.

名称と識別子

優先名称: alpha-Methylbenzyl butyrate
IUPAC: 1-phenylethyl butanoate
現地名: スチラリルブチレ-ト
英語名: FEMA 2686
分子式: C12H16O2
分子量: 192.25

名称と別名

3460-44-41-Phenylethyl butanoate1-Phenylethyl butyratealpha-Methylbenzyl butyrateStyralyl butyrateButanoic acid, 1-phenylethyl esterMethylphenylcarbinyl butyrateFEMA No. 2686alpha-Phenethyl butyrateUNII-NP1Z2SN9NPNP1Z2SN9NP1-Phenyl-1-ethyl butanoate

名称をさらに表示

スチラリルブチレ-ト1-フェニルエチル＝ブチラートブタン酸α-メチルベンジル酪酸α-メチルベンジルブタン酸1-フェニルエチル酪酸1-フェニルエチル1-フェニルエチルブタノアートFEMA 2686STYRALLYL BUTYRATEStyralyl blityrate1-phenylethylbutyratea-methylbenzylbutyrateMETHYL BENZYL BUTYRATEα-Methylbenzyl butyrate

.alpha.-Methylbenzyl butyrateEINECS 222-409-5Butyric acid, alpha-methylbenzyl esterButyric acid, .alpha.-methylbenzyl esterDTXSID00863177.ALPHA.-PHENETHYL BUTYRATE.ALPHA.-METHYLBENZYL BUTYRATE [FHFI]RefChem:111314

データベース識別子

CAS: 3460-44-4
PubChem CID: 570574
DTXSID: DTXSID00863177
ChEBI: CHEBI:179914
UNII: NP1Z2SN9NP
EC Number: 222-409-5
Nikkaji: J155.064K

物性

構造計算による物性

XLogP: 2.8
極性表面積: 26.3 Å²
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: 14
形式電荷: 0
複雑度: 171

実験および物理化学的性質

FragrancesFragrance Ingredient (alpha-Methylbenzyl butyrate) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.977-0.997

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Boiling Point83-84 °C (3 mm Hg)

物理化学的性質

沸点: 83 · 83-84 °C3 mm Hg(lit.)
比重(密度): 0.99 g/mL · 0.99 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.487(lit.)
FEMA: 2686 · 2686 | ALPHA-METHYLBENZYL BUTYRATE
闪点: 229 °F · 229 °F
臭い (Odor): 100 %で。甘いフルーティー · 100.00%で。甘いフルーティーベリージューシーアーシーフローラルジャスミン
においのタイプ: フルーティーな
由来生物: synthetic
JECFA Number: 803 · 803
主な用途: フレーバーそして香料
InChI: 1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChIKey: GGKADXREVJTZMF-UHFFFAOYSA-N
SMILES: CCCC(=O)OC(C)c1ccccc1
LogP: 3.34 · 3.34

化学的性質

化学的特性α-Methylbenzyl butyrate has a fruital–floral, jasmine-like odor and an apricot/apple-like flavor notes.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.

Not Classified

Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Butanoic acid, 1-phenylethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Butanoic acid, 1-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoic acid, 1-phenylethyl ester: Environment tier I assessment

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 3
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 · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

応用分野 · 1 件

説明α-Methylbenzyl butyrate has a fruital-floral, jasmine-like odor and apricot/apple-like flavor notes. May be prepared from methylphenylcarbinol and n-butyric acid by esterification.A sibirica oil is obtained by steam distillation of the needles and twigs of Siberian fir. The oil is an almost colorless to very slightly yellow liquid with a fragrant, pine-like odor and pungent taste.

調製方法

製造方法From methylphenylcarbinol and n-butyric acid by esterification.

上流・下流製品情報

上流原料

酪酸 rac-(R*)-α-メチルベンジルアルコール

サプライヤー33 社

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

上海弘顺生物科技有限公司15901914505 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

スチラリルブチレ-ト

基本情報

概要