2-Phenylethyl Acetate (HCID 7654)

概要

Phenethyl acetate is the acetate ester of 2-phenylethanol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a 2-phenylethanol.

名称と識別子

優先名称: 2-Phenylethyl Acetate
IUPAC: 2-phenylethyl acetate
現地名: 酢酸2-フェニルエチル
英語名: Phenethyl acetate
分子式: C10H12O2
分子量: 164.2

名称と別名

Phenethyl acetate2-Phenylethyl acetate103-45-72-Phenethyl acetateBenzylcarbinyl acetateAcetic acid, 2-phenylethyl esterbeta-Phenylethyl acetateAcetic acid, phenethyl esterFEMA No. 2857DTXSID7044506NSC-7192767733846OW

名称をさらに表示

酢酸2-フェニルエチル2-フェニルエチル=アセタート酢酸β-フェニルエチルフェネチルアセタート2-フェニルエタノールアセタート2-アセトキシエチルベンゼン酢酸フェネチルベンジルカルビニルアセタートフェネチルアルコールアセタートフェネチル=アセタートベンゼンエタノールアセタートフェニルエチルアセテト２－酢酸フェニルエチルフェニルエチルアセテ-ト酢酸フェニルエチル酢酸フェネチルエステルギ酸フェニルエチルPHENYL ETHYL ACETATEACETIC ACID 2-PHENYLETHYL ESTERPHENYLETHYLACETATB-PHENYLETHYL ACETATEFEMA 2857

DTXCID5024506CHEBI:31988RefChem:860579203-113-5Acetic Acid Phenethyl EsterPhenylethyl acetatePhenethyl alcohol, acetatephenethylacetate

データベース識別子

CAS: 103-45-7
PubChem CID: 7654
DTXSID: DTXSID7044506
ChEMBL: CHEMBL3184025
ChEBI: CHEBI:31988
UNII: 67733846OW
EC Number: 203-113-5
Nikkaji: J4.021E

物性

構造計算による物性

XLogP: 2.3
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: 4
重原子数: 12
形式電荷: 0
複雑度: 137

実験および物理化学的性質

Chemical ClassesOther Classes -> Esters, Other

CosmeticsDeodorant

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Phenethyl acetate) -> IFRA transparency List

LogP · 2 件

2.30

2.3

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

物理化学的性質

融点: -31 °C · -31 °C
沸点: 238 · 238-239 °C (lit.)
比重(密度): 1.032 g/mL · 1.032 g/mL at 25 °C (lit.)
蒸気密度: 5.67 · 5.67 (vs air)
蒸気圧: 8.7 Pa · 8.7Pa at 20℃
FEMA: 2857 · 2857 | PHENETHYL ACETATE
屈折率: 20 · n20/D 1.498(lit.)
闪点: 215 °F · 215 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: liquid
色: Colorless to Almost colorless
臭い (Odor): 100 %で。フローラル · 100.00%で。フローラルローズ甘い蜂蜜フルーティートロピカル
においのタイプ: 花柄
由来生物: synthetic
水溶解度: 無視できる
JECFA Number: 989 · 989
BRN: 638179 · 638179
Dielectric constant: 4.5 · 4.5(14℃)
主な用途: 洗浄剤化粧品フレーバーそして香料食品および飲料パーソナルケア
化粧品成分の機能: 香料
InChI: 1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey: MDHYEMXUFSJLGV-UHFFFAOYSA-N
SMILES: CC(=O)OCCc1ccccc1
LogP: 2.4 at · 2.4 at 25℃
CAS データベース: 103 · 103-45-7(CAS DataBase Reference)
NISTの化学物質情報: 2 · Acetic acid, 2-phenylethyl ester(103-45-7)
EPAの化学物質情報: 2 · 2-Phenylethyl acetate (103-45-7)

化学的性質 · 1 件

化学的特性Phenethyl acetate occurs in a number of essential oils and is a volatile aroma component of many fruits and alcoholic beverages. Phenylethyl acetate is a colorless liquid with a fine rose scent and a secondary, sweet, honey note. It is used in perfumery as a modifier of phenylethyl alcohol, for example, in rose and lilac compositions. In addition, it is used in a large number of aromas, in keeping with its natural occurrence.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 0.3% (5 of 1937) of reports.

Danger

H318 (79.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 1937 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 5 件

Chemical: Acetic acid, 2-phenylethyl ester

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

Acetic acid, 2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 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)

Status: Active Update: 20-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/5534

Phenethyl acetate: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

A mild skin irritant; Causes somnolence, normocytic anemia, and decreased body temperature in inhalation lethal-concentration studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause serious eye injury; [ECHA REACH Registrations] A mild skin irritant; [Alfa Aesar MSDS] See 2-Phenylethyl propionate.

Hazard Classes and CategoriesEye Dam. 1 (79.9%)

毒性情報

Toxicity DataLC50 (rat) > 500 mg/m3

安全データ

wgk: 1
tsca: TSCA listed
rtecs: AJ2220000
毒性: The acute oral LD50 in rats was reported as > 5 g/kg (Moreno, 1973) and the acute dermal LD50 in rabbits as 6.21 g/kg (3.89-9.90 g/kg) (Fogleman, 1970).
hs_code: 29153990
risk_code: 36/37/38
化審法: (3)-1040, (3)-1045
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 24/25-36-26
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Uses · 1 件

Used as a flavoring agent; [FDA] Used to make fragrances and perfumes, in industrial, professional, and consumer cleaning products, professional and consumer waxes and polishes, and consumer air care, biocidal products, personal care products, and cosmetics; [ECHA REACH Registrations]

U.S. Production2023: 8,358,890 lb

Consumer UsesFragrance

Industry UsesFragrance

Household ProductsInformation on 22 consumer products that contain Phenethyl Acetate in the following categories is provided:

Use Classification · 4 件

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Cosmetics -> Deodorant

応用分野 · 4 件

用途バラ、スミレ、トウ花、野バラ、ファンタジー香料、および果実エッセンスに用いる。

天然物の起源Reported found in apple, banana, currants, guava, grapes, pineapple, tomato, strawberry, melon, cinnamon, cassia leaf, clove bud, peppermint oil, vinegar, breads, cheeses, butter, beer, cognac, whiskies, cider, sherry, grape vines, tea, Arctic bramble, olive, passion fruit, plum, mushroom, starfruit, Bantu beer, mango, fermented radish, litchi, wort, Bourbon vanilla, brandy, naranjilla fruit, lamb’s lettuce and eucalyptus oil.

使用2-Phenethyl acetate is a highly valued natural volatile ester with a rose-like odour and is widely used to add scent or flavour to cosmetics, soaps, foods and drinks.

一般的な説明Phenethyl acetate is a volatile flavor compound reported to be found in Malaysian cocoa beans, cheddar cheese, wine, brandy, and other grape-derived alcoholic beverages.