1,1-Dimethyl-2-phenylethyl butyrate (HCID 24915)

概要

2-Methyl-1-phenyl-2-propanyl butyrate is an alkylbenzene.

名称と識別子

優先名称: 1,1-Dimethyl-2-phenylethyl butyrate
IUPAC: (2-methyl-1-phenylpropan-2-yl) butanoate
現地名: 酪酸1,1-ジメチル-2-フェニルエチル
英語名: Benzyldimethylcarbinyl butyrate
分子式: C14H20O2
分子量: 220.31

名称と別名

1,1-Dimethyl-2-phenylethyl butyrateRefChem:58825310094-34-5Butanoic acid, 1,1-dimethyl-2-phenylethyl esterDimethylbenzylcarbinyl butyrateBenzyldimethylcarbinyl butyratealpha,alpha-Dimethylphenethyl butyrateDimethyl benzyl carbinyl butyrateDmbc butyrate2-Benzyl-2-propyl butyrate1,1-Dimethyl-2-phenylethyl butanoateBenzyl dimethylcarbinyl n-butyrate

名称をさらに表示

酪酸1,1-ジメチル-2-フェニルエチルα,α-ジメチルフェネチルブチラートジメチルベンジルカービニルブチレート酪酸ジメチルフェネチル酪酸1,1‐ジメチル‐2‐フェニルエチル酪酸Α,Α-ジメチルフェネチルブタン酸α,α-ジメチルフェネチル2-メチル-1-フェニルプロパン-2-イルブタノアートDMBCBFEMA 2394α,α-Dimethylphenethyl butyrateα,α-Dimethylphenethyl butyrateDBCBBUTH.a,a-dimethylphenethyl

FEMA No. 2394Benzyl dimethylcarbinyl butyrate(2-methyl-1-phenylpropan-2-yl) butanoate2-methyl-1-phenylpropan-2-yl butyrateBenzyl dimethyl carbinyl butyrateDTXSID50388302-Methyl-1-phenyl-2-propanyl butyrate2-methyl-1-phenylpropan-2-yl butanoate

データベース識別子

CAS: 10094-34-5
PubChem CID: 24915
DTXSID: DTXSID5038830
ChEMBL: CHEMBL3187337
ChEBI: CHEBI:185847
UNII: 3Q0C60547R
EC Number: 233-221-8
Nikkaji: J77.591F

物性

構造計算による物性

XLogP: 3.5
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: 6
重原子数: 16
形式電荷: 0
複雑度: 215

実験および物理化学的性質

FragrancesFragrance Ingredient (alpha,alpha-Dimethylphenethyl butyrate) -> IFRA transparency List

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

Density0.960-0.971

Solubility · 2 件

Soluble in mineral oil and most fixed oils; insoluble in water and propylene glycol

Soluble (in ethanol)

Boiling Point · 2 件

253.00 to 255.00 °C. @ 760.00 mm Hg

237-255 °C

Refractive Index1.484-1.489

物理化学的性質

沸点: 237 · 237-255 °C(lit.)
比重(密度): 0.969 g/mL · 0.969 g/mL at 25 °C(lit.)
蒸気圧: 0.164 Pa · 0.164Pa at 20℃
屈折率: 20 · n20/D 1.4839(lit.)
FEMA: 2394 · 2394 | ALPHA,ALPHA-DIMETHYLPHENETHYL BUTYRATE
闪点: 230 °F · >230 °F
比重: 0.96 · 0.96
色: 無色の液体
臭い (Odor): 梅の香り
においのタイプ: 花柄
由来生物: synthetic
水溶解度: 16.11 mg/L · 16.11mg/L at 20℃
JECFA Number: 1656 · 1656
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChIKey: SHSGYHAHMQLYRB-UHFFFAOYSA-N
SMILES: CCCC(=O)OC(C)(C)Cc1ccccc1
LogP: 4.7 at · 4.7 at 25℃
CAS データベース: 10094 · 10094-34-5(CAS DataBase Reference)
NISTの化学物質情報: 1 · Butanoic acid, 1,1-dimethyl-2-phenylethyl ester(10094-34-5)
EPAの化学物質情報: 1 · Butanoic acid, 1,1-dimethyl-2-phenylethyl ester (10094-34-5)

安全と法規制

GHS分類

GHS Classification · 4 件

This chemical does not meet GHS hazard criteria for 1.8% (37 of 2051) of reports.

H411 (87.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2051 reports by companies from 13 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: Butanoic acid, 1,1-dimethyl-2-phenylethyl ester

Butanoic acid, 1,1-dimethyl-2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 1,1-dimethyl-2-phenylethyl 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: α,α-dimethylphenethyl butyrate (EC: 233-221-8)

1,1-dimethyl-2-phenylethyl butyrate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAquatic Chronic 2 (87.4%)

安全データ

wgk: 2
tsca: TSCA listed
rtecs: ET0130000
ridadr: UN3082 9/PG 3
毒性: LD50 orl-rat: >5 g/kg FCTXAV 18,667,80
risk_code: 38-43-51/53
消防法: 危-4-3-III
hazard_code: Xi,N
safety_code: 36/37-61
Hazard Classifications: Aquatic Chronic 3Skin Irrit. 2
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

U.S. Production2023: 8,500,000 - <10,000,000 lb

Consumer UsesFragrance

Industry UsesOther

Household ProductsInformation on 65 consumer products that contain Dimethyl Phenethyl Butyrate in the following categories is provided:

Use Classification · 5 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 件

Food, beverage, and tobacco product manufacturing

Butanoic acid, 1,1-dimethyl-2-phenylethyl ester: ACTIVE

応用分野

用途有機合成原料。

使用Benzyldimethylcarbinyl butyrate is used in perfume compositions of the Oriental-Rose, Chypre, Peony and other types, often as a modifier for other D. M.B.C. esters.

上流・下流製品情報

上流原料

2-メチル-1-フェニル-2-プロパノール酪酸

サプライヤー50 社

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

湖北成丰化工有限公司13125175253 · [email protected]

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

補足説明

定義本品は、次の化学式で表される有機化合物である。

酪酸1,1-ジメチル-2-フェニルエチル

基本情報

概要