Ethyl benzoate

HCID 7165CAS 93-89-0
部分構造検索類似構造を探す

基本情報

標準SMILES
CCOC(=O)c1ccccc1
InChIKey
MTZQAGJQAFMTAQ-UHFFFAOYSA-N
分子式
C9H10O2
平均分子量
150.17 g/mol
単同位体質量
150.06807956

概要

Ethyl benzoate is a benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil. It has a role as a volatile oil component, a flavouring agent and a fragrance. It is an ethyl ester and a benzoate ester.

名称と識別子

優先名称
Ethyl benzoate
IUPAC
ethyl benzoate
現地名
安息香酸エチル
英語名
Ethyl benzoate
分子式
C9H10O2
分子量
150.17

名称と別名

ETHYL BENZOATE93-89-0Benzoic etherEthyl benzenecarboxylateBenzoic Acid Ethyl EsterBenzoyl ethyl etherEthylester kyseliny benzooveFEMA No. 2422Ethyl benzoate (natural)DTXSID3038696NSC 8884EINECS 202-284-3
名称をさらに表示
安息香酸エチルベンゼンカルボン酸エチルエチル=ベンゾアートニオベのエキスエチル ベンゾアートFEMA 2422ManufactureEthylbenzoatNat.Ethyl benzoateBenzoic acid ethylBenxoicacidethylesterETHYL BENZOATE FOR SYNTHESIS 1 LEthyl benzoate, Standard for GC,>99.5%(GC)
UNII-J115BRJ15HJ115BRJ15HAI3-01352NSC-8884DTXCID1018696CHEBI:156074EC 202-284-3RefChem:5808

データベース識別子

CAS
93-89-0
PubChem CID
7165
DTXSID
DTXSID3038696
ChEMBL
CHEMBL510714
ChEBI
CHEBI:156074
UNII
J115BRJ15H
EC Number
202-284-3
Nikkaji
J3.220D

物性

構造計算による物性

XLogP
2.6
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
3
重原子数
11

実験および物理化学的性質

Chemical ClassesOther Classes -> Esters, Other
Cosmetics · 2 件

Cosmetic ingredients (Ethyl Benzoate) -> CIR (Cosmetic Ingredient Review)

Preservative

SpringerMaterials PropertiesAcentric factor
FragrancesFragrance Ingredient (Ethyl benzoate) -> IFRA transparency List
LogP2.64
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

物理化学的性質

融点
-34 °C · -34 °C
沸点
212 °C · 212 °C(lit.)
比重(密度)
1.045 g/mL · 1.045 g/mL at 25 °C(lit.)
蒸気密度
5.17 · 5.17 (vs air)
蒸気圧
1 mm · 1 mm Hg ( 44 °C)
屈折率
20 · n20/D 1.504(lit.)
化学的性質 · 1 件

化学的特性Ethyl benzoate is a colourless liquid that has a somewhat fruity odor similar to ylang-ylang, but milder than methyl benzoate. Soluble in ethanol, ethyl ether, petroleum ether, propylene glycol, mineral oil and most non-volatile oils, insoluble in water and glycerin.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 94% (1729 of 1839) of all reports.

Not Classified

Aggregated GHS information provided per 1839 reports by companies from 9 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 5 件

Chemical: Benzoic acid, ethyl ester

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

Benzoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, ethyl 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: 06-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16489

Ethyl benzoate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzoic acid, ethyl ester: Environment tier I assessment
Hazards SummaryA skin and eye irritant; [eChemPortal: ERMA] May cause irritation; [MSDSonline]
Hazard Classes and CategoriesNot Classified

安全と保護具

Protective Action Criteria (PAC) · 3 件

6.3 [mg/m3]

69 [mg/m3]

420 [mg/m3]

毒性情報

Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全データ

wgk
1
tsca
TSCA listed
rtecs
DH0200000
ridadr
UN 3082 9 / PGIII
毒性
LD50 orally in rats: 6.48 g/kg, Smyth et al., Arch. Ind. Hyg. Occup. Med. 10, 61 (1954)
hs_code
29163100

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Uses · 3 件

CIR ingredient: Ethyl Benzoate

Used in flavors, perfumes, and solvents for lacquers, cellulose derivatives, and resins; [Hawley]

Painting (Solvents) [Category: Paint]

U.S. Production2023: <75,000 lb
Consumer UsesFragrance
Household ProductsInformation on 3 consumer products that contain Ethyl Benzoate 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

Cosmetics -> Preservative

General Manufacturing InformationBenzoic acid, ethyl ester: ACTIVE
応用分野 · 7 件

解説ethyl benzenecarboxylate．C9H10O2(150.17)．C6H5COOC2H5．安息香酸とエタノールから常法によりつくられる．芳香をもつ無色の液体．融点－34.6 ℃，沸点212.5 ℃．香料や溶媒として用いられる．[CAS 93-89-0]森北出版「化学辞典（第2版）

用途香料、風味料エキス、溶剤

用途安息香酸エチル（あんそくこうさん—、ethyl benzoate）は、有機化合物の一種で、安息香酸とエタノールとが脱水縮合した構造 (C6H5CO2CH2CH3) を有するカルボン酸エステル。安息香酸メチルと同様に、ポ?デスパーニュ (Peau d'espagne) など、香水の成分として用いられる。また、果実の香りの人工香料とされる。

説明Ethyl benzoate, C9H10O2, is the ester formed by the condensation of benzoic acid and ethanol. It is a colorless liquid that is almost insoluble in water, but miscible with most organic solvents. As with many volatile esters, ethyl benzoate has a pleasant odor which could be described similar to wintergreen mint. It is a component of some artificial fruit flavors.

天然物の起源Reported found in volatiles from hard, mature peaches, pineapple and currant. Also reported found in apple juice, banana, guava, cranberry, raspberry, sweet cherry, Parmesan cheese, butter, milk, white wine, red wine, cider, whiskies, cocoa, black tea, fresh plum, apple brandy, cherry brandy, Bourbon vanilla, naranjilla fruit, ceriman or pinanona, pimento berry, olive and passion fruit.

使用Ethyl Benzoate acts as an aroma and flavour compound due to the volatile ester group in its structure. In perfumery under the name Essence de Niobe; in manufacture of Peau d'Espagne; artificial fruit essence.

一般的な説明Natural occurrence: Feijoa, guava, plum, raspberry, rum, strawberry, Virginia tobacco.

調製方法

製造方法By esterification of ethyl alcohol and benzoic acid in the presence of anhydrous aluminum sulfate and a trace of sulfuric acid; by transesterification of methyl benzoate with ethanol in the presence of potassium ethylate

上流・下流製品情報

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補足説明 · 1 件

定義ChEBI: Ethyl benzoate is a benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil. It has a role as a flavouring agent, a fragrance and a volatile oil component. It is a benzoate ester and an ethyl ester.

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