기본 정보
- CAS
15706-73-7- 표준 SMILES
CCCCOC(=O)C(C)CC- InChIKey
OTKQNSSMCDLVQV-UHFFFAOYSA-N- 분자식
- C9H18O2
- 평균 분자량
- 158.24 g/mol
- 단동위원소 질량
- 158.13067981
개요
Butyl 2-methylbutanoate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- Butyl 2-methyl butyrate
- IUPAC
- butyl 2-methylbutanoate
- 영어명
- Butyl 2-methylbutyrate
- 분자식
- C9H18O2
- 분자량
- 158.24
이름 및 동의어
Butyl 2-methylbutyrate15706-73-7n-butyl 2-methylbutyrateButanoic acid, 2-methyl-, butyl esterbutyl 2-methyl butyraten-Butyl-2-methylbutyratealpha-Butyl 2-methylbutylateFEMA No. 3393n-Butyl 2-methyl butyrateButyric acid, 2-methyl-, butyl esterDTXSID4047046n-Butyl-2-methylbutyrate (natural)
이름 더 보기
Butyl 2-methylbutanoateFEMA 33932-methyl-butanoicacibutylester2-Methylbutanoic acid, butyl esterFEMA 3393 USP/EP/BPutyl 2-MethylbutyrateButyl 2-methylbutyratMETHYL-2-BUTYL-BUTYRATEBUTYL METHYL 2 BUTYRATE
EINECS 239-798-2W313K2V7PGAI3-33622DTXCID2027046BUTYL 2-METHYL BUTYRATE [FCC]N-BUTYL 2-METHYL BUTYRATE [FHFI]RefChem:571656239-798-2
데이터베이스 식별자
- CAS
15706-73-7- PubChem CID
- 61812
- DTXSID
DTXSID4047046- ChEMBL
CHEMBL3186269- ChEBI
CHEBI:88964- UNII
- W313K2V7PG
- EC Number
- 239-798-2
- Nikkaji
- J183.080E
물성
구조 계산 물성
- XLogP
- 2.8
- 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
- 110
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
FragrancesFragrance Ingredient (n-Butyl 2-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.856-0.866
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
179.00 °C. @ 760.00 mm Hg
180 °C
Refractive Index1.402-1.500
Physical Descriptioncolourless to pale yellow lquid
Collision Cross Section146.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4047046]
물리화학적 성질
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 3.7% (53 of 1450) of reports.
Warning
H226 (94.4%): 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 1450 reports by companies from 6 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 2-methyl-, butyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 2-methyl-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 2-methyl-, butyl ester: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (94.4%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- HS 번호
- 2915.60.5000
- risk_code
- 51/53
- hazard_code
- N
- safety_code
- 61
- 포장분류
- III
- 위험 등급
- 3.2
- 기존화학 물질
- KE-23547
- Hazard Classifications
- Aquatic Chronic 2Flam. Liq. 3
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 2-methyl-, butyl ester: ACTIVE
응용 분야
출처Reported found in strawberry, fresh apple, apple juice, apricot, banana, sweet cherry and melon.
상·하류 제품 정보
상류 원료
공급사100 곳
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
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