트랜스-3-펜텐-2-원
3-Penten-2-one
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기본 정보
- CAS
3102-33-8- 표준 SMILES
C/C=C/C(C)=O- InChIKey
LABTWGUMFABVFG-ONEGZZNKSA-N- 분자식
- C5H8O
- 평균 분자량
- 84.12 g/mol
- 단동위원소 질량
- 84.05751487
개요
(3E)-pent-3-en-2-one is a methyl propenyl ketone in which the double bond has (E)-configuration. It is a key odorant responsible for the chestnut-like aroma in green tea. It has a role as a flavouring agent and a plant metabolite. It is a volatile organic compound and a methyl propenyl ketone.
이름 및 식별자
- 우선 이름
- 3-Penten-2-one
- IUPAC
- (E)-pent-3-en-2-one
- 현지명
- 트랜스-3-펜텐-2-원
- 영어명
- trans-3-Penten-2-one
- 분자식
- C5H8O
- 분자량
- 84.12
이름 및 동의어
3-PENTEN-2-ONE3102-33-8Methyl propenyl ketone(E)-3-Penten-2-one625-33-2Ethylidene acetonetrans-3-Penten-2-One2-Oxo-3-pentene3-penten-2-one, (3E)-Methyl 1-propenyl ketone(3E)-pent-3-en-2-oneethylideneacetone
이름 더 보기
트랜스-3-펜텐-2-원3-PENTEN-2-ONE,(E)-4-methyl-3-buten-2-one(E)-Pent-3-en-2-one - [P90534]
FEMA No. 34173-Penten-2-one, (E)-4WN5NGB7KX2-PENTEN-4-ONEEINECS 210-888-3NSC 61468BRN 1633505AI3-37794
데이터베이스 식별자
- CAS
3102-33-8、625-33-2- PubChem CID
- 637920
- DTXSID
DTXSID90881229- ChEMBL
CHEMBL4099976- ChEBI
CHEBI:145276- UNII
- 4WN5NGB7KX
- EC Number
- 210-888-3、870-857-0
- Nikkaji
- J126.151G、J53.732B
물성
구조 계산 물성보충 중
- XLogP
- 0.5
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 72
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Aliphatic Ketones, Other
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SpringerMaterials PropertiesDensity
LogP
0.52
0.52
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.860-0.865
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water; soluble in oil
Miscible at room temperature (in ethanol)
Boiling Point
122.5 °C
122 °C
Vapor Pressure39.1 [mmHg]
Refractive Index1.433-1.437
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H225 (11.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1448 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 3-Penten-2-one
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Penten-2-one: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryDermal LD50 (rabbit) = 500 uL/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An irritant and lachrymator; Harmful by skin absorption; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (11.2%)
독성 정보
Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.
Toxicity DataLCLo (rat) = 250 ppm/4hr
안전 데이터
화학 및 산업
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3-Penten-2-one: ACTIVE
응용 분야
용도trans-3-Penten-2-one undergoes conjugate addition as in Michael and cuprate reactions; reagent for Robinson annulation and Diels-Alder reaction.
제조 방법
An excellent method of trans-3-Penten-2-one involves the Wittig reaction of Acetylmethylenetriphenylphosphorane and Acetaldehyde (2.5 mol equiv) in methylene chloride (reflux, 6h, 76% yield). Another good method13 proceeds via the Aluminum Chloride catalyzed addition of Acetyl Chloride to propene followed by dehydrochlorination.
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