부틸산부틸
부틸부틸산 · 부틸산부틸 · 뷰틸뷰틸산 · 뷰틸뷰티레이트 · 뷰틸 뷰티레이트 · n-부틸n-부티레이트 · Butanoic acid, butyl ester · BUTYL BUTANOATE
식별자 및 물리적 특성
| CAS No. | 109-21-7 |
|---|---|
| 분자식 | C8H16O2 |
| 평균 분자량 | 144.21 g/mol |
| 단동위원소 질량 | 144.11502975 g/mol |
| SMILES | CCCCOC(=O)CCC |
| InChIKey | XUPYJHCZDLZNFP-UHFFFAOYSA-N |
| PubChem CID | 7983 |
| ChEBI | CHEBI:87429 |
| EC No. | 203-656-8 |
| DTXSID | DTXSID7041702 |
| 현지명 | 부틸산부틸 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 89.3 |
| 지질 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| Solvents | Solvents -> Esters (<C12) |
| SpringerMaterials Properties | Density |
| 향료 | Fragrance Ingredient (Butyl butyrate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.872 at 68 °F (USCG, 1999) - Less dense than waterwill float0.867-0.8710.872 @ 20°C0.869 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | 0.5 mg/mL at 20 °Cmiscible with alcohol, ether, most vegetable oilsslightly soluble in propylene glycol, water1 ml in 3 ml 70% alcohol (in ethanol)0.50g/L |
| 인화점 | 128 °F (USCG, 1999)121 °F |
| 끓는 점 | 332 °F at 760 mmHg (USCG, 1999)166.00 °C. @ 760.00 mm Hg165 °C166 °C @760 [mm Hg]164-165 °C (lit.) |
| 녹는점 | -133 °F (USCG, 1999)-91.5 °C-92 °C |
| 증기압 | 10.34 mmHg (USCG, 1999)1.81 [mmHg]1.32hPa at 20℃ |
| 굴절률 | n20/D 1.406(lit.) |
| FEMA | 2186 | BUTYL BUTYRATE |
| 저장 조건 | Flammables area |
| 물리적 상태 | 액체 |
| 색상 | 무색~담황색 투명 |
| 냄새 | 100.00%에서. 과일 바나나 파인애플 녹색 체리 열대 과일 익은 과일 수분이 많은 과일 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 1%(V) |
| 후각 역치 | 0.0048ppm |
| 용해도 | 물에 용해됩니다. (1g/L). |
| Merck | 14,1556 |
| JECFA Number | 151 |
| BRN | 1747101 |
| 헨리 상수 | 1.7×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 |
| InChIKey | XUPYJHCZDLZNFP-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)CCC |
| LogP(분배 계수) | 2.16 at 20℃ |
| NIST | Butyl butyrate(109-21-7) |
| EPA | Butyl butyrate (109-21-7) |
화학적 성질
Butyl Butyrate is a liquid with a sweet, fruity odor. It is a volatile constituent of many fruits and honey and is used in fruit flavor compositions.
안전 및 규제
| GHS 분류 | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, butyl esterButanoic acid, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic 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: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20635Butyl butyrate: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Butanoic acid, butyl ester: Human health tier I assessment |
| 운송 라벨(DOT) | Class 9 |
| 화재 위험 | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| 건강 유해성 | Inhalation or ingestion causes headache, dizziness, nausea, vomiting, and narcosis. Contact with liquid irritates eyes. (USCG, 1999) |
| 유해성 요약 | A moderate skin irritant[RTECS] A mild skin and eye irritant[CAMEO] A skin and eye irritantInhalation or ingestion may cause headache, dizziness, nausea, vomiting, and narcosis[CHRIS] A moderate eye, mucous membrane, and respiratory tract irritant[OSHA] Safe when used as a flavoring agent in food[JECFA] An irritantVapors may cause dizziness or suffocationNarcotic in high concentrations[Acros Organics MSDS] |
| 반응성 그룹 | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Profile | BUTYL BUTYRATE reacts with acids to liberate heat along with butyl alcohol and butyric acid. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by interaction with caustic solutions. Flammable hydrogen is generated by mixing with alkali metals and hydrides. May attack some forms of plastics (USCG, 1999). |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Flammable liquid - category 3Flammable liquids - Category 3 |
| 소화 | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| 응급 처치 | INHALATION: Move victim to fresh air and call a physiciangive artificial respiration if necessary. |
| 비화재 누출 대응 | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Protective Action Criteria (PAC) | 14 [mg/m3]150 [mg/m3]910 [mg/m3] |
| Personal Protective Equipment (PPE) | All-purpose canister mask or chemical cartridge respiratorglass or face (USCG, 1999) |
| 유해 작용 | Neurotoxin - Acute solvent syndrome |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | ES8120000 |
| 운송 번호(UN) | UN 3272 3/PG 3 |
| 독성 | mouse,LD50,intraperitoneal,8900mg/kg (8900mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 521, 1979. |
| 관세 코드 | 29156000 |
| 위험 문구(R) | 10 |
| 안전 문구(S) | 2-24/25 |
| 포장분류 | III |
| 위험 등급 | 3Aquatic Chronic 2Flam. Liq. 3 |
| 기존화학 물질 | KE-04225 |
| 저장 분류 | 3 - Flammable liquids |
용도
출처
Reported found in fresh apple, apple juice, banana, orange juice, orange peel oil, melon, strawberry, Passiflora mollisima, soybean, honey and blue cheese.
용도
Butyl butyrate can be used as a reactant to synthesize:N-(Phenylmethyl)butanamide by reacting with benzylamine via ester-amide exchange reaction in the presence of supported graphene oxide catalyst.Cyclohexyl butyrate by acylation reaction with cyclohexanol using a ruthenium pincer PNN complex catalyst.Butyl ether by triiron dodecacarbonyl catalyzed hydrosilylation reaction.
일반 설명
A colorless liquid. Insoluble in water. A marine pollutant. Poses a threat to the aquatic environment. Immediate steps should be taken to prevent spread to the environment. May penetrate soils and contaminate groundwater and nearby waterways. Mildly irritates the eyes and skin.
제조 및 합성 방법
제조 방법
By passing vapors of n-butyl alcohol over MnO2 or ZnO at 400°C, also by passing vapors of n-butyl alcohol over CuO-VO at 180 to 200°C.