Ethyl benzoate

HCID 7165CAS 93-89-0

기본 정보

표준 SMILES
CCOC(=O)c1ccccc1
InChIKey
MTZQAGJQAFMTAQ-UHFFFAOYSA-N
분자식
C9H10O2
평균 분자량
150.17 g/mol
단동위원소 질량
150.06807956

개요

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.

이름 및 식별자

우선 이름
Ethyl benzoate
IUPAC
ethyl benzoate
현지명
벤조산에틸에스테르
영어명
Ethyl benzoate
분자식
C9H10O2
분자량
150.17

이름 및 동의어

ETHYL BENZOATE93-89-0Benzoic etherEthyl benzenecarboxylateBenzoic Acid Ethyl EsterBenzoyl ethyl etherEthylester kyseliny benzooveFEMA No. 2422Ethyl benzoate (natural)DTXSID3038696NSC 8884EINECS 202-284-3
이름 더 보기
벤조산에틸에스테르에틸벤조에이트에틸벤조에이트에틸 벤조에이트FEMA 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
2.6
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
3
무거운 원자 수
11

실험 및 물리화학적 성질

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

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

물리화학적 성질

녹는점
-34 °C · -34 °C
끓는 점
212 °C · 212 °C(lit.)
밀도
1.045 g/mL · 1.045 g/mL at 25 °C(lit.)
증기 밀도
5.17 · 5.17 (vs air)
증기압
1 mm · 1 mm Hg ( 44 °C)
굴절률
20 · n20/D 1.504(lit.)
화학적 성질 · 1건

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.

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 5건

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

안전 및 보호

Protective Action Criteria (PAC) · 3건

6.3 [mg/m3]

69 [mg/m3]

420 [mg/m3]

독성 정보

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).

안전 데이터

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

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

Uses · 3건

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 · 5건

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
응용 분야 · 4건

개요Ethyl 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.

출처Reported 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.

용도Ethyl 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.

일반 설명Natural occurrence: Feijoa, guava, plum, raspberry, rum, strawberry, Virginia tobacco.

제조 방법

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

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
추가 설명 · 1건

정의ChEBI: 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.

관련 반응

53건

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