安息香酸エチル
Ethyl benzoate
基本情報
- CAS
93-89-0- 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 benzooveEthyl benzoate (natural)FEMA No. 2422DTXSID3038696NSC 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 202-284-3HYDROUS BENZOYL PEROXIDE IMPURITY C (EP IMPURITY)
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
- 形式電荷
- 0
- 複雑度
- 126
実験および物理化学的性質
Chemical ClassesOther Classes -> Esters, Other
Cosmetics
Cosmetic ingredients (Ethyl Benzoate) -> CIR (Cosmetic Ingredient Review)
Preservative
SpringerMaterials PropertiesAcentric factor
FragrancesFragrance Ingredient (Ethyl benzoate) -> IFRA transparency List
LogP
2.64
2.53
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.043-1.050
1.048 @ 20°C
Flavoring AgentsEU Flavoring substances
Solubility
0.72 mg/mL at 25 °C
insoluble in water, glycerol; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
75.50 °C. @ 760.00 mm Hg
212 °C
213.4 °C @760 [mm Hg]
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 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
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)
REACH registered substance: Ethyl benzoate (EC: 202-284-3)
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)
6.3 [mg/m3]
69 [mg/m3]
420 [mg/m3]
毒性情報
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Uses
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
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
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.
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