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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 126
실험 및 물리화학적 성질
Cosmetics
Cosmetic ingredients (Ethyl Benzoate) -> CIR (Cosmetic Ingredient Review)
Preservative
Density
1.043-1.050
1.048 @ 20°C
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]
Vapor Pressure
0.26 [mmHg]
1 [mm Hg] @44 °C
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.)
- FEMA
- 2422 · 2422 | ETHYL BENZOATE
- 인화점
- 184 °F · 184 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 0.5 g/L · 0.5g/L
- 물리적 상태
- 액체
- 색상
- 무색~담황색 투명
- 냄새
- 100 %에서 · 100.00%에서. 프루티 드라이 곰팡내 나는 달콤한 윈터그린
- 냄새 유형
- 민트 맛
- 생물학적 소스
- synthetic
- 폭발한계
- 1 % · 1%(V)
- 수용성
- 불용성
- 비열
- 1.64 J/ · Cp(liquid): 1.64 J/(g·K), at 25℃
- JECFA Number
- 852 · 852
- Merck
- 14 · 14,3766
- BRN
- 1908172 · 1908172
- Henry's Law Constant
- 1.7 · 1.7×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 6 · 6.0(20℃)
- 안정성
- 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
- 주요 응용
- 청소용품화장품향료 및 향음식 및 음료개인 위생 관리
- 화장품 원료 기능
- 향기항균 방부제
- InChI
- 1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
- InChIKey
- MTZQAGJQAFMTAQ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccccc1
- LogP
- 2.59 at · 2.59 at 23℃
- NIST
- Benzoic acid, ethyl ester(93-89-0)
- EPA
- Benzoic acid, ethyl ester (93-89-0)
화학적 성질
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
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
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
안전 및 보호
Protective Action Criteria (PAC)
6.3 [mg/m3]
69 [mg/m3]
420 [mg/m3]
독성 정보
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
- risk_code
- 51/53
- hazard_code
- N
- safety_code
- 24/25-61
- 기존화학 물질
- KE-13537
- 자연 발화 온도
- 914 °F
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
용도 및 제조
Uses
CIR ingredient: Ethyl Benzoate
Used in flavors, perfumes, and solvents for lacquers, cellulose derivatives, and resins; [Hawley]
Painting (Solvents) [Category: Paint]
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
응용 분야
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
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
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.
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