기본 정보
- CAS
2445-78-5- 표준 SMILES
CCC(C)COC(=O)C(C)CC- InChIKey
PVYFCGRBIREQLL-UHFFFAOYSA-N- 분자식
- C10H20O2
- 평균 분자량
- 172.26 g/mol
- 단동위원소 질량
- 172.14632988
개요
2-Methylbutyl 2-methylbutanoate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- 2-Methylbutyl 2-methylbutyrate
- IUPAC
- 2-methylbutyl 2-methylbutanoate
- 영어명
- 2-Methylbutyl 2-methylbutyrate
- 분자식
- C10H20O2
- 분자량
- 172.26
이름 및 동의어
2-METHYLBUTYL 2-METHYLBUTYRATE2-Methylbutyl 2-methylbutanoateButanoic acid, 2-methyl-, 2-methylbutyl esterFEMA No. 3359UNII-HYC739X7BPHYC739X7BP2-methyl butyl 2-methyl butyrateEINECS 219-497-22-Methylbutanoic acid 2-methylbutyl ester2-methylbutanoic acid 2-methyl butyl esterFEMA 3359DTXSID40862947
이름 더 보기
UNII:HYC739X7BP2-Methylbutyl 2-meth2-Methy Butyl -2-Methy ButylMETHYL-2-BUTYL-2-METHYLBUTYRATE2-Methylbutyl-2-methylbutanoate2-METHYLBUTYL DL-2-METHYLBUTYRATEMethylbutyricacidmethylbutylester2-MethylbutylDL-2-Methylbutyrate>
2-Methyl buthyl 2-methyl butanoate2-METHYLBUTYL 2-METHYLBUTYRATE [FHFI]2-METHYL BUTANOIC ACID-2-METHYL BUTYL ESTERRefChem:88272DTXCID70811645(+-)-2-METHYLBUTYL 2-METHYLBUTYRATE219-497-22-Methylbutyl 2-methylbutanoic acid
데이터베이스 식별자
- CAS
2445-78-5- PubChem CID
- 17129
- DTXSID
DTXSID40862947- ChEBI
CHEBI:179543- UNII
- HYC739X7BP
- EC Number
- 219-497-2
- Nikkaji
- J102.392F
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 132
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (2-Methylbutyl 2-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.854-0.864
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
70.00 to 72.00 °C. @ 11.00 mm Hg
184-187 °C
Refractive Index1.409-1.509
Physical Descriptioncolourless to pale yellow lquid
물리화학적 성질
- 끓는 점
- 70 · 70-72 °C11 mm Hg(lit.)
- 밀도
- 0.855 g/mL · 0.855 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.411-1.417(lit.)
- FEMA
- 3359 · 3359 | 2-METHYLBUTYL 2-METHYLBUTYRATE
- 인화점
- 153 °F · 153 °F
- 물리적 상태
- 투명한 액체
- 색상
- 무색~연황색
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 달콤한 과일향이 나는 에스테르 베리 녹색 밀랍 사과
- 냄새 유형
- 과일 같은
- 생물학적 소스
- synthetic
- JECFA Number
- 212 · 212
- 주요 응용
- 향료 및 향
- InChI
- 1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
- InChIKey
- PVYFCGRBIREQLL-UHFFFAOYSA-N
- SMILES
- CCC(C)COC(=O)C(C)CC
- LogP
- 3.53 · 3.53
- NIST
- 2 · Butanoic acid, 2-methyl-, 2-methylbutyl ester(2445-78-5)
- EPA
- 2 · 2-Methylbutyl 2-methylbutyrate (2445-78-5)
화학적 성질
2-Methylbutyl-2-methyl butyrate has a fruity, berry, apple like aroma.
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 7.2% (12 of 167) of reports.
H411 (92.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 167 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 2-methyl-, 2-methylbutyl ester
Butanoic acid, 2-methyl-, 2-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Chronic 2 (92.8%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3082 9/PG 3
- HS 번호
- 29156000
- risk_code
- 51/53
- hazard_code
- N
- safety_code
- 61
- 스토리지 클래스
- 10 - Combustible liquids
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-, 2-methylbutyl ester: ACTIVE
응용 분야
개요2-Methylbutyl 2-methylbutyrate is like fruit, berry, and apple. May be prepared by esterification of 2-methylbutanoic acid with 2-methyl-1-butanol; by condensation of isobutyraldehyde at 120°C.
출처Reported found as a component in the essential oil of hops (Humulus lupulus); also as the odorous component in Vaccinium vitis-idaea and in cocoa beans. Also reported found in apple, apricot, feyoa fruit (Feijoa sellowiana), melon, peppermint oil, spearmint oil, filberts, lovage leaf, myrtle leaf and berry and Roman chamomile oil
제조 방법
By esterification of 2-methylbutanoic acid with 2-methyl-1-butanol; by condensation of isobutyraldehyde at 120°C
상·하류 제품 정보
상류 원료
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