기본 정보
- CAS
540-18-1- 표준 SMILES
CCCCCOC(=O)CCC- InChIKey
CFNJLPHOBMVMNS-UHFFFAOYSA-N- 분자식
- C9H18O2
- 평균 분자량
- 158.24 g/mol
- 단동위원소 질량
- 158.13067981
개요
N-amyl butyrate appears as a colorless liquid. Less dense than water. May emit acrid fumes and irritating smoke when burned. Used to make plastics.
이름 및 식별자
- 우선 이름
- Amyl butyrate
- IUPAC
- pentyl butanoate
- 현지명
- 노르말펜틸부틸레이트
- 영어명
- AMYL BUTYRATE
- 분자식
- C9H18O2
- 분자량
- 158.24
이름 및 동의어
Amyl butyratePENTYL BUTYRATEPentyl butanoate540-18-1n-Amyl butyrateButanoic acid, pentyl ester1-Pentyl butyrateAmyl butanoateButyric acid, pentyl estern-Pentyl n-butyraten-Pentyl butyrateFEMA No. 2059
이름 더 보기
N-아밀뷰티레이트1-펜틸부틸산N-아밀부틸산펜틸부타노산펜틸에스테르펜틸부틸산노르말펜틸부틸레이트부틸산,펜틸에스테르아밀뷰틸산아밀뷰틸산N-아밀 뷰티레이트FEMA 2059Pentylbutyratamylbutyratespentylbutanoate
DTXSID40416043Q2JP0VD8JNSC-7935DTXCID2021604CHEBI:87684RefChem:162875208-739-2n-Pentyl butanoate
데이터베이스 식별자
- CAS
540-18-1- PubChem CID
- 10890
- DTXSID
DTXSID4041604- ChEMBL
CHEMBL3183048- ChEBI
CHEBI:87684
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 99.7
실험 및 물리화학적 성질
Chemical ClassesFlammable agents - 2nd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesChemical diffusion
FragrancesFragrance Ingredient (Amyl butyrate) -> IFRA transparency List
LogP3.320
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.863-0.866
Flavoring AgentsEU Flavoring substances
Solubility
0.06 mg/mL at 20 °C
soluble in alcohol, ether
(in ethanol)
Flash Point135 °F (NFPA, 2010)
Boiling Point
185.00 to 187.00 °C. @ 760.00 mm Hg
185-186 °C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1286) of reports.
Warning
H226 (97%): 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)
Aggregated GHS information provided per 1286 reports by companies from 7 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, pentyl ester
Butanoic acid, pentyl ester: HSNO Approval: HSR001243 Approved with controls
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety InformationIMAP assessments - Butanoic acid, pentyl ester: Human health tier I assessment
DOT LabelFlammable Liquid
Fire HazardsExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Health HazardsExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile
N-AMYL BUTYRATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Household ProductsInformation on 2 consumer products that contain Amyl Butyrate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, pentyl ester: ACTIVE
응용 분야
출처Reported found in apple juice
용도Amyl Butyrate has been used in such flavors as apricot, pineapple, pear, plum, and sparingly in some perfume compositions.
일반 설명A colorless liquid. Less dense than water. Flash point 135°F. Boiling point 370°F. May emit acrid fumes and irritating smoke when burned. Used to make plastics.
제조 방법
From n-amyl alcohol and butyric acid in the presence of H2SO4.
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