벤조산에틸에스테르
벤조산에틸에스테르 · 에틸벤조에이트 · 에틸 벤조에이트 · BENZOIC ACID ETHYL ESTER · FEMA 2422 · Manufacture · Ethylbenzoat · Nat.Ethyl benzoate
식별자 및 물리적 특성
| CAS No. | 93-89-0 |
|---|---|
| 분자식 | C9H10O2 |
| 평균 분자량 | 150.17 g/mol |
| 단동위원소 질량 | 150.06807956 g/mol |
| SMILES | CCOC(=O)c1ccccc1 |
| InChIKey | MTZQAGJQAFMTAQ-UHFFFAOYSA-N |
| PubChem CID | 7165 |
| ChEMBL | CHEMBL510714 |
| ChEBI | CHEBI:156074 |
| EC No. | 202-284-3 |
| DTXSID | DTXSID3038696 |
| 현지명 | 벤조산에틸에스테르 |
화학 및 물리적 성질
| XLogP | 2.6 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 126 |
| 물질 분류 | Other Classes -> Esters, Other |
| 화장품 | Cosmetic ingredients (Ethyl Benzoate) -> CIR (Cosmetic Ingredient Review)Preservative |
| SpringerMaterials Properties | Acentric factor |
| 향료 | Fragrance Ingredient (Ethyl benzoate) -> IFRA transparency List |
| LogP(분배 계수) | 2.64 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.043-1.0501.048 @ 20°C1.045 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | 0.72 mg/mL at 25 °Cinsoluble in water, glycerolsoluble in organic solvents, oilsmiscible at room temperature (in ethanol)0.5g/L |
| 끓는 점 | 75.50 °C. @ 760.00 mm Hg212 °C213.4 °C @760 [mm Hg]212 °C(lit.) |
| 녹는점 | -34 °C |
| 증기압 | 0.26 [mmHg]1 [mm Hg] @44 °C1 mm Hg ( 44 °C) |
| 증기 밀도 | 5.17 (vs air) |
| 굴절률 | n20/D 1.504(lit.) |
| FEMA | 2422 | ETHYL BENZOATE |
| 인화점 | 184 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 색상 | 무색~담황색 투명 |
| 냄새 | 100.00%에서. 프루티 드라이 곰팡내 나는 달콤한 윈터그린 |
| 향취 유형 | 민트 맛 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 1%(V) |
| 용해도 | 불용성 |
| 비열 | Cp(liquid): 1.64 J/(g·K), at 25℃ |
| JECFA Number | 852 |
| Merck | 14,3766 |
| BRN | 1908172 |
| 헨리 상수 | 1.7×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 유전율 | 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(분배 계수) | 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 | This chemical does not meet GHS hazard criteria for 94% (1729 of 1839) of all reports.Not ClassifiedAggregated GHS information provided per 1839 reports by companies from 9 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, ethyl esterCommission 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/16489Ethyl benzoate: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Benzoic acid, ethyl ester: Environment tier I assessment |
| 유해성 요약 | A skin and eye irritant[eChemPortal: ERMA] May cause irritation[MSDSonline] |
| Hazard Classes and Categories | Not Classified |
| Protective Action Criteria (PAC) | 6.3 [mg/m3]69 [mg/m3]420 [mg/m3] |
| 독성 요약 | Safe 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 Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DH0200000 |
| 운송 번호(UN) | UN 3082 9 / PGIII |
| 독성 | LD50 orally in rats: 6.48 g/kg, Smyth et al., Arch. Ind. Hyg. Occup. Med. 10, 61 (1954) |
용도
개요
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.
출처
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.
용도
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.
일반 설명
Natural occurrence: Feijoa, guava, plum, raspberry, rum, strawberry, Virginia tobacco.
제조 및 합성 방법
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