기본 정보
- 표준 SMILES
CCCCOC(=O)CCC- InChIKey
XUPYJHCZDLZNFP-UHFFFAOYSA-N- 분자식
- C8H16O2
- 평균 분자량
- 144.21 g/mol
- 단동위원소 질량
- 144.11502975
개요
Butyl butyrate appears as 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.
이름 및 식별자
- 우선 이름
- Butyl butyrate
- IUPAC
- butyl butanoate
- 현지명
- 부틸산부틸
- 영어명
- Butyl butyrate
- 분자식
- C8H16O2
- 분자량
- 144.21
이름 및 동의어
Butyl butyrate109-21-7Butyl butanoaten-Butyl butyrateButanoic acid, butyl ester1-Butyl butyraten-Butyl butanoateN-BUTYL N-BUTYRATEButyl butylateButyric acid, butyl esterButyl n-butyraten-Butyl n-butanoate
이름 더 보기
부틸부틸산부틸산부틸뷰틸뷰틸산뷰틸뷰티레이트뷰틸뷰틸산뷰틸 뷰티레이트n-부틸n-부티레이트FEMA 2186ButanoicacidbutylesterBUTYL BUTYRATE, NATURAL
FEMA No. 2186Butyric acid n-butyl ester1BHV00T1M4NSC-8458DTXSID7041702CHEBI:87429RefChem:122231DTXCID5021702
데이터베이스 식별자
- CAS
109-21-7- PubChem CID
- 7983
- DTXSID
DTXSID7041702- ChEBI
CHEBI:87429- UNII
- 1BHV00T1M4
- EC Number
- 203-656-8
- Nikkaji
- J2.876B
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 26.3 Ų
- 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
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Butyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.872 at 68 °F (USCG, 1999) - Less dense than water; will float
0.867-0.871
0.872
0.872 @ 20°C
Flavoring AgentsEU Flavoring substances
Solubility
0.5 mg/mL at 20 °C
miscible with alcohol, ether, most vegetable oils; slightly soluble in propylene glycol, water
1 ml in 3 ml 70% alcohol (in ethanol)
Flash Point
128 °F (USCG, 1999)
128 °F
Boiling Point
332 °F at 760 mmHg (USCG, 1999)
166.00 °C. @ 760.00 mm Hg
165 °C
332 °F
166 °C @760 [mm Hg]
Melting Point
-133 °F (USCG, 1999)
-91.5 °C
-133 °F
Vapor Pressure
10.34 mmHg (USCG, 1999)
1.81 [mmHg]
10.34 mmHg
물리화학적 성질
- 녹는점
- -92 °C · -92 °C
- 끓는 점
- 164 · 164-165 °C (lit.)
- 밀도
- 0.869 g/mL · 0.869 g/mL at 25 °C (lit.)
- 증기압
- 1.32 hPa · 1.32hPa at 20℃
- 굴절률
- 20 · n20/D 1.406(lit.)
- FEMA
- 2186 · 2186 | BUTYL BUTYRATE
- 인화점
- 121 °F · 121 °F
- 저장 조건
- Flammables area
- 용해도
- 0.5 g/L · 0.50g/L
- 물리적 상태
- 액체
- 색상
- 무색~담황색 투명
- 냄새
- 100 %에서 · 100.00%에서. 과일 바나나 파인애플 녹색 체리 열대 과일 익은 과일 수분이 많은 과일
- 냄새 유형
- 과일 같은
- 생물학적 소스
- synthetic
- 폭발한계
- 1 % · 1%(V)
- Odor Threshold
- 0.0048 ppm · 0.0048ppm
- 수용성
- 물에 용해됩니다. (1g/L).
- Merck
- 14 · 14,1556
- JECFA Number
- 151 · 151
- BRN
- 1747101 · 1747101
- Henry's Law Constant
- 1.7 · 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
- 2.16 at · 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
GHS Classification
Warning
H226: 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)
Warning
H226 (100%): 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)
유해성 정보
Regulatory Information
Chemical: Butanoic acid, butyl ester
Butanoic 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/20635
Butyl butyrate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, butyl ester: Human health tier I assessment
DOT LabelClass 9
Fire HazardsExcerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
Health HazardsInhalation or ingestion causes headache, dizziness, nausea, vomiting, and narcosis. Contact with liquid irritates eyes. (USCG, 1999)
Hazards Summary
A moderate skin irritant; [RTECS] A mild skin and eye irritant; [CAMEO] A skin and eye irritant; Inhalation 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 irritant; Vapors may cause dizziness or suffocation; Narcotic in high concentrations; [Acros Organics MSDS]
Reactive GroupEsters, 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 ReactionsInsoluble in water.
Hazard Classes and Categories
Flam. Liq. 3 (100%)
Flammable liquid - category 3
Flammable liquids - Category 3
Flam. Liq. 3
안전 및 보호
Fire FightingExcerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
First AidINHALATION: Move victim to fresh air and call a physician; give artificial respiration if necessary.
Nonfire Spill ResponseExcerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
Isolation and EvacuationExcerpt 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 respirator; glass or face (USCG, 1999)
독성 정보
Adverse EffectsNeurotoxin - Acute solvent syndrome
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- ES8120000
- ridadr
- UN 3272 3/PG 3
- 독성
- mouse,LD50,intraperitoneal,8900mg/kg (8900mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 521, 1979.
- HS 번호
- 29156000
- risk_code
- 10
- safety_code
- 2-24/25
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-04225
- Hazard Classifications
- Aquatic Chronic 2Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
UsesPermitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as flavoring agent or adjuvant; [FDA] Used to make printed circuit boards and in the flavoring and fragrance industries; [OSHA]
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesIntermediate
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Butanoic acid, butyl ester: ACTIVE
응용 분야
출처Reported found in fresh apple, apple juice, banana, orange juice, orange peel oil, melon, strawberry, Passiflora mollisima, soybean, honey and blue cheese.
용도Butyl 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 설명A 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 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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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추가 설명
순도시험(1) 비중 : 이 품목의 비중은 0.867～0.871이어야 한다. (2) 굴절률 : 이 품목의 굴절률 은 1.405～1.407이어야 한다. (3) 용상 : 이 품목 1mL를 70% 에탄올 4mL에 녹일 때, 그 액은 징명하여야 한다. (4) 산가 : 이 품목의 산가는 향료시험법 중 산가측정법에 따라 시험할 때, 1 이하이어야 한다.
확인시험이 품목 1mL에 10% 알콜성수산화칼륨시액 5mL를 넣어 수욕중에서 흔들어 섞으면서 가열하면 특이한 향기는 없어지고 부탄올냄새가 남는다. 이 액을 식힌 다음 묽은황산으로 산성화하면 낙산의 특이한 향기를 발생한다.
정량법이 품목 약 1g을 정밀히 달아 향료시험법 중 에스테르가 및 에스테르함량측정법에 따라 시험한다.0.5N 알콜성수산화칼륨용액 1mL ＝ 72.11mg C8H16O2
정의ChEBI: A butanoate ester of butan-1-ol.
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