Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
벤조산노르말부틸에스테르
벤조산노르말부틸에스테르 · 부틸벤조산 · 뷰틸벤조산 · 뷰틸벤조에이트 · 부틸벤조에이트 · 뷰틸 벤조에이트 · n-부틸벤조에이트 · n-Butyl
식별자 및 물리적 특성
| CAS No. | 136-60-7 |
|---|---|
| 분자식 | C11H14O2 |
| 평균 분자량 | 178.23 g/mol |
| 단동위원소 질량 | 178.09937969 g/mol |
| SMILES | CCCCOC(=O)c1ccccc1 |
| InChIKey | XSIFPSYPOVKYCO-UHFFFAOYSA-N |
| PubChem CID | 8698 |
| ChEMBL | CHEMBL1868953 |
| ChEBI | CHEBI:156070 |
| EC No. | 205-252-7 |
| DTXSID | DTXSID8040694 |
| 현지명 | 벤조산노르말부틸에스테르 |
화학 및 물리적 성질
| XLogP | 3.8 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 148 |
| 물질 분류 | Other Classes -> Benzoic Acid Derivatives |
| 화장품 | Cosmetic ingredients (Butyl Benzoate) -> CIR (Cosmetic Ingredient Review)Preservative |
| SpringerMaterials Properties | Angular frequency |
| 향료 | Fragrance Ingredient (Butyl benzoate) -> IFRA transparency List |
| LogP(분배 계수) | 3.68 |
| 냄새 | MILD ODOR100.00%에서. 마일드 앰버 발삼 과일향 |
| 밀도 | 1.00 @ 20 °C1.01 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| Color/Form | THICK, OILY LIQUIDCOLORLESS LIQUID |
| 용해도 | PRACTICALLY INSOL IN WATERSOL IN ALCOHOL, ETHER AND ACETONEMISCIBLE WITH OILS AND HYDROCARBONSWater solubility of 59 mg/l.0.06g/L |
| 인화점 | 225 °F (107 °C) (OPEN CUP)223 °F |
| 끓는 점 | 250 °C249 °C (lit.) |
| 녹는점 | -22 °C |
| 증기압 | 8.5Pa at 20℃ |
| 굴절률 | n20/D 1.498(lit.) |
| 저장 조건 | room temp |
| 물리적 상태 | 기름진 액체 |
| 색상 | 맑은 노란색 |
| 향취 유형 | 발사믹 |
| 용해도 | 34.1mg/L at 20℃ |
| Merck | 14,1552 |
| BRN | 1867073 |
| 헨리 상수 | 2.5×10-1 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 화장품 원료 기능 | 향기항균 방부제 |
| InChI | 1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 |
| InChIKey | XSIFPSYPOVKYCO-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)c1ccccc1 |
| LogP(분배 계수) | 3.3 |
| NIST | Benzoic acid, butyl ester(136-60-7) |
| EPA | Butyl benzoate (136-60-7) |
화학적 성질
Butyl benzoate is a clear yellowish oily liquid or colorless viscous liquid. Insoluble in water, poorly soluble in Propylene glycol, soluble in alcohol, 95% ethanol and oil, with sweet and soft with astringent floral and paste fragrance, very light ambergris scent, woody and spicy underlying fragrance. The aroma is weak and lingers long. B.P. 250℃. Sp.Gr. 1.01.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 38.5% (209 of 543) of reports.WarningH302 (16.6%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 543 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, butyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzoic acid, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, butyl 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: 12-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27541Butyl benzoate: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Benzoic acid, butyl ester: Human health tier I assessment |
| 화재 가능성 | Low, when exposed to heat or flame. |
| 유해성 요약 | No rats died after exposure to saturated vapor for 8 hours[HSDB] Oral LD50 (rat) = 5140 mg/kg[Merck Index] Oral LD50 (rat) = 735 mg/kg[RTECS] |
| FDA 요건 | Butyl benzoate is an indirect food additive for use only as a component of adhesives. |
| NFPA Hazard Classification | 1 - Materials that, under emergency conditions, can cause significant irritation.1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.0 - Materials that in themselves are normally stable, even under fire conditions. |
| Hazard Classes and Categories | Acute Tox. 4 (16.6%) |
| Hazardous Reactivities and Incompatibilities | Can react with oxidizing materials. |
| 소화 절차 | Carbon dioxide, dry chemical, water mist, fog, spray. |
| 보관 조건 | ... STORED IN PLACES THAT ARE COOL ENOUGH TO PREVENT ACCIDENTAL IGNITION ... PROVIDE ADEQUATE VENTILATION ... LOCATE ... STORAGE AREA WELL AWAY FROM AREAS OF FIRE HAZARD ... MUST BE KEPT APART FROM POWERFUL OXIDIZING AGENTS ... . |
| 환경 거동 | TERRESTRIAL FATE: Biodegradation is expected to be the major degradation process in soil. Two biodegradation screening studies have found butyl benzoate to be readily biodegradable(1-2). A measured Koc value of 125(3) suggests that butyl benzoate will be mobile in soil. Its detection in environmental ground waters(4) indicates that it can leach(SRC).AQUATIC FATE: Biodegradation is expected to be the major degradation process in natural water. Two biodegradation screening studies have found butyl benzoate to be readily biodegradable(1-2). Some volatilization may occur. The volatilization half-lives from a model environmental river (1 meter deep) and model pond have been estimated to be 33 hours and 20 days, respectively(3,4). Aquatic bioconcentration and adsorption to sediment are not expected to be important fate processes(SRC).ATMOSPHERIC FATE: Based upon an extrapolated vapor pressure of 0.01 mm Hg at 25 °C(1), butyl benzoate is expected to exist almost entirely in the vapor-phase in the ambient atmosphere(2). It will degrade in an average ambient atmosphere by reaction with photochemically produced hydroxyl radicals (estimated half-life of about 3.25 days)(3,SRC). |
| 식품 조사 수치 | Butyl benzoate has been identified as a volatile component of dalieb fruit (edible fruit of a palm tree that grows along the Nile River)(1). Butyl benzoate has been identified as a volatile component of papaya fruit, babaco fruit and green peas(2-4). It has been identified in molasses aroma(5). |
| 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 |
| Plant Concentrations | Butyl benzoate has been identified as a volatile component of dalieb fruit (edible fruit of a palm tree that grows along the Nile River)(1). Butyl benzoate has been identified as a volatile component of papaya fruit, babaco fruit and green peas(2-4). |
| Effluent Concentrations | Butyl benzoate was qualitatively detected in water samples collected from advanced waste treatment facilities in Lake Tahoe, CA (Oct 24, 1974), Orange County, CA (Jan-Feb, 1976), and Blue Plains, Washington DC (Sep 20, 1974)(1). |
| Soil Adsorption/Mobility | A Koc of 125 was experimentally determined for butyl benzoate(1)this Koc value indicates high soil mobility(2). |
| Natural Pollution Sources | Butyl benzoate has been identified as a volatile component of dalieb fruit (edible fruit of a palm tree that grows along the Nile River)(1). Butyl benzoate has been identified as a volatile component of papaya fruit, babaco fruit and green peas(2-4). |
| Human Toxicity Excerpts | Benzoic acid and its derivatives, used as preservatives in food, have been associated with urticaria. /Benzoic acid and its derivativesfrom table/ |
| Artificial Pollution Sources | Butyl benzoate is commonly used as a dye carrier during textile dyeing operations and is released in the wastewaters that result from dyeing operation(1-2). |
| Environmental Biodegradation | Using an aerobic dilution method and an adapted culture taken from a treatment plant, 50 ppm butyl benzoate was observed to biodegrade readily as 100% of added butyl benzoate degraded within one day(1). Using the standard BOD dilution method, butyl benzoate was found to have a 5-day theoretical BOD of 50% and a 30-day theoretical BOD of 73%(2). |
| Environmental Bioconcentration | Based upon a reported water solubility of 59 mg/L(1), the BCF for butyl benzoate can be estimated to be 62 from a recommended regression-derived equation(2,SRC). This BCF value suggests that bioconcentration in aquatic organisms is not important(SRC). |
| Volatilization from Water/Soil | Based upon a water solubility of 59 mg/L(1) and an extrapolated vapor pressure of 0.01 mm Hg at 25 °C(2), the Henry's Law constant for butyl benzoate can be estimated to be 3.97X10-5 atm cu m/molea Henry's Law constant of this magnitude indicates that volatilization from environmental waters is possible, but should not be rapid(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated to be about 33 hours(3,SRC). Volatilization half-life from an model environmental pond (2 meters deep) can be estimated to be about 20 days(4,SRC). |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DG4925000 |
| 독성 | LD50 orally in rats: 5.14 g/kg (Smyth) |
| 관세 코드 | 29163100 |
| 위험 문구(R) | 22-36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-36 |
| 기존화학 물질 | KE-04207 |
| 위험 등급 | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2 |
| 저장 분류 | 10 - Combustible liquids |
| 유해 물질 데이터 | 136-60-7(Hazardous Substances Data) |
용도
용도
Butyl benzoate is used as a solvent for cellulose ether, a dye carrier for textiles, and a perfume ingredient . It occurs naturally as a volatile component of various fruits and vegetables. It has been approved by the FDA as an indirect food additive for use as a component of adhesives.
제조 및 합성 방법
생산 방법
Butyl benzoate is formed by the direct esterification of n-butyl alcohol with benzoic acid under azeotropic conditions .