기본 정보
- CAS
109-19-3- 표준 SMILES
CCCCOC(=O)CC(C)C- InChIKey
AYWJSCLAAPJZEF-UHFFFAOYSA-N- 분자식
- C9H18O2
- 평균 분자량
- 158.24 g/mol
- 단동위원소 질량
- 158.13067981
개요
Butyl 3-methylbutanoate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- Butyl isovalerate
- IUPAC
- butyl 3-methylbutanoate
- 현지명
- 부틸 이소발레르산염
- 영어명
- Butyl isovalerate
- 분자식
- C9H18O2
- 분자량
- 158.24
이름 및 동의어
BUTYL ISOVALERATEButyl 3-methylbutanoateButyl isopentanoaten-Butyl isovalerate1-Butyl isovalerateButyl isovalerianateButyl 3-methylbutyraten-Butyl isopentanoateIsovaleric acid, butyl esterButanoic acid, 3-methyl-, butyl estern-Butyl 3-methylbutanoateFEMA No. 2218
이름 더 보기
부틸이소발레르산염뷰틸아이소발레르산염뷰틸아이소발레르산염부틸-3-메틸부타노에이트FEMA 2218ButylisovaleratBUTYLISOVALERIANAT1-butylisovaleraten-butylisopentanoate
Butyl isovalerate (natural)4UX6V9QM2Jn-Butyl iso-valerateNSC 6187HSDB 6383UNII-4UX6V9QM2JEINECS 203-654-7BRN 1752803
데이터베이스 식별자
- CAS
109-19-3- PubChem CID
- 7981
- DTXSID
DTXSID9047621- ChEBI
CHEBI:89723- UNII
- 4UX6V9QM2J
- EC Number
- 203-654-7
- Nikkaji
- J1.502D
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 108
실험 및 물리화학적 성질
Chemical ClassesFlammable agents - 2nd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Butyl isovalerate) -> IFRA transparency List
TasteSweet apple-like taste
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.87
0.856-0.859
Flavoring AgentsEU Flavoring substances
Color/FormLiquid
Solubility
Insol in water; sol in most organic solvents
soluble in organic solvents, alcohol; insoluble inwater
1 ml in 1 ml 95% alcohol (in ethanol)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H226 (97.4%): 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 1684 reports by companies from 7 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, butyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 3-methyl-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
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, 3-methyl-, butyl ester: Human health tier I assessment
Fire PotentialFire hazard: Moderate, via heat, flame (sparks) & oxidizers.
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin irritant; [SAX] A mild skin irritant; [RTECS]
FDA Requirements
Synthetic flavoring substances and adjuvants: Synthetic flavoring substances and adjuvants may be safely used in food in accordance with the following conditions. a) They are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice. b) They conisist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part. /Butyl isovalerate is one of many compounds listed/.
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
UsesReportedly present in the oils of two Australian plants; Used as flavoring ingredient; [HSDB]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3-methyl-, butyl ester: ACTIVE
응용 분야
출처Reported found in the oil from leaves of Eriostemon coxii and Phebalium dentatum; also in apricot, banana, cheeses, olive and plum.
제조 방법
By prolonged boiling of the acid with n-butyl alcohol in benzene in the presence of concentrated H2SO4. By direct esterification of n-Butanol with iso-Valerie acid under azeotropic conditions.
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