기본 정보
- CAS
55418-52-5- 표준 SMILES
CC(=O)CCc1ccc2c(c1)OCO2- InChIKey
TZJLGGWGVLADDN-UHFFFAOYSA-N- 분자식
- C11H12O3
- 평균 분자량
- 192.21 g/mol
- 단동위원소 질량
- 192.07864424
개요
4-(3,4-Methylenedioxyphenyl)-2-butanone is a member of benzodioxoles.
이름 및 식별자
- 우선 이름
- 4-(1,3-Benzodioxol-5-yl)-2-butanone
- IUPAC
- 4-(1,3-benzodioxol-5-yl)butan-2-one
- 현지명
- 피페로닐아세톤
- 영어명
- Piperonyl acetone
- 분자식
- C11H12O3
- 분자량
- 192.21
이름 및 동의어
4-(1,3-Benzodioxol-5-yl)-2-butanoneRefChem:51287455418-52-5Piperonylacetone4-(1,3-Benzodioxol-5-yl)butan-2-one4-(3,4-Methylenedioxyphenyl)-2-butanone2-Butanone, 4-(1,3-benzodioxol-5-yl)-FEMA No. 27013,4-Methylenedioxybenzylacetone4-(Benzo[d][1,3]dioxol-5-yl)butan-2-oneDTXSID0047161MFCD00016910
이름 더 보기
피페로닐아세톤FEMA 2701HELIOTROPYL ACETONEPiperonylacetone>Piperonylacetone(Dulcinyl)Piperonyl acetone USP/EP/BP4-(3,4-methylenedioxyphenyl)-23,4-METHYLENEDIOXYBENZYL ACETONE
4-(2H-1,3-benzodioxol-5-yl)butan-2-one081VVC9H34NSC-405365dulcinylHeliotropylacetone4-(1,3-dioxaindan-5-yl)butan-2-one2-Butanone, 4-[1,3-benzodioxol-5-yl]-EINECS 259-630-1
데이터베이스 식별자
- CAS
55418-52-5- PubChem CID
- 62098
- DTXSID
DTXSID0047161- ChEMBL
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 35.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 215
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (4-(3,4-Methylenedioxyphenyl)-2-butanone) -> IFRA transparency List
LogP1.148
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Solubility
Soluble in oils; insoluble in water
Soluble (in ethanol)
Boiling Point176.00 °C. @ 17.00 mm Hg
Melting Point55 °C
Physical Description
Solid
Colourless crystals or white crystalline solid; Intensely sweet, floral aroma
물리화학적 성질
- 녹는점
- 49 · 49-54 °C(lit.)
- 끓는 점
- 176 °C17 · 176 °C17 mm Hg(lit.)
- 밀도
- 1.175 · 1.175±0.06 g/cm3(Predicted)
- 굴절률
- 1.52 · 1.52-1.522
- FEMA
- 2701 · 2701 | 4-(3,4-METHYLENEDIOXYPHENYL)-2-BUTANONE
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 99.2% (128 of 129) of all reports.
Not Classified
Aggregated GHS information provided per 129 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2-Butanone, 4-(1,3-benzodioxol-5-yl)-
2-Butanone, 4-(1,3-benzodioxol-5-yl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- 독성
- The acute oral LD50 value in rats was reported as 4Og/kg and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Wohl, 1974).
- HS 번호
- 2914.19.0000
- safety_code
- 22-24/25
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Butanone, 4-(1,3-benzodioxol-5-yl)-: ACTIVE
응용 분야
개요4-(3,4-Methylenedioxyphenyl)-2-butanone has an intensely sweet, floral, slightly woody odor. May be prepared by condensation of heliotropin with acetone, followed by hydrogenation in the presence of a palladium catalyst.
출처Has apparently not been reported to occur in nature.
제조 방법
By condensation of heliotropin with acetone, followed by hydrogenation in the presence of a palladium catalyst
상·하류 제품 정보
상류 원료
관련 반응
4건
화합물 노트
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