데카논(3-)
3-Decanone
기본 정보
- CAS
928-80-3- 표준 SMILES
CCCCCCCC(=O)CC- InChIKey
XJLDYKIEURAVBW-UHFFFAOYSA-N- 분자식
- C10H20O
- 평균 분자량
- 156.26 g/mol
- 단동위원소 질량
- 156.15141526
개요
3-decanone is a ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has a role as a metabolite and a food additive. It derives from a hydride of a decane.
이름 및 식별자
- 우선 이름
- 3-Decanone
- IUPAC
- decan-3-one
- 현지명
- 데카논(3-)
- 영어명
- 3-Decanone
- 분자식
- C10H20O
- 분자량
- 156.27
이름 및 동의어
3-DECANONEdecan-3-oneEthyl heptyl ketoneUNII-CBT4991PRJCBT4991PRJEINECS 213-183-93-DECANONE [FHFI]DTXSID2061303FEMA NO. 3966CHEBI:87309RefChem:93622DTXCID2048820
이름 더 보기
3-데카논3-데칸온데카논(3-)3-데칸온(3-DECANONE)FEMA 39663-Decanone>3-Decanone,99%3-DECANONE 97+%
XJLDYKIEURAVBW-UHFFFAOYSA-N928-80-3Ethyl n-heptyl ketoneMFCD000095543-Decanone, 98%3-Decanone, >=97%SCHEMBL105548SCHEMBL4740311
데이터베이스 식별자
- CAS
928-80-3- PubChem CID
- 13576
- DTXSID
DTXSID2061303- ChEMBL
CHEMBL4642900- ChEBI
CHEBI:87309- UNII
- CBT4991PRJ
- EC Number
- 213-183-9
- Nikkaji
- J80.015E
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 97
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.820-0.830
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in fats
Miscible at room temperature (in ethanol)
Boiling Point204-205 °C
Melting Point2.5 °C
Refractive Index1.421-1.427
Physical Description
Colorless liquid; [Alfa Aesar MSDS]
Liquid
Colourless liquid; citrus, orange, floral, slightly fatty odour
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 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 3-Decanone
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Decanone: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesNot Classified
독성 정보
Adverse EffectsNeurotoxin - Acute solvent syndrome
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- HS 번호
- 2914790090
- hazard_code
- Xi
- 포장분류
- III
- 위험 등급
- 3.2
- 기존화학 물질
- KE-09490
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3-Decanone: ACTIVE
응용 분야
출처Reportedly present in bananas, mushrooms, lemon peel oil, mentha oil, butter (heated) and shrimp (cooked).
제조 방법
Prepared by a patented process by the oxidation of alkanes with oxygen using a catalyst under mild conditions. Also prepared by palladium(II)-catalyzed Wacker oxidation of 1-decene in the presence of acid (HClO4).
상·하류 제품 정보
하류 제품
추가 설명
정의ChEBI: A ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group.
관련 반응
2건
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