1-Penten-3-one

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기본 정보

CAS: 1629-58-9
표준 SMILES: C=CC(=O)CC
InChIKey: JLIDVCMBCGBIEY-UHFFFAOYSA-N
분자식: C5H8O
평균 분자량: 84.12 g/mol
단동위원소 질량: 84.05751488

개요

1-penten-3-one is an enone that is pent-1-ene substituted by an oxo group at position 3. It has a role as a flavouring agent, a genotoxin, a plant metabolite and a human metabolite.

이름 및 식별자

우선 이름: 1-Penten-3-one
IUPAC: pent-1-en-3-one
영어명: Ethyl vinyl ketone
분자식: C5H8O
분자량: 84.12

이름 및 동의어

ETHYL VINYL KETONE1-Penten-3-one1629-58-9Pent-1-en-3-one1-Pentene-3-oneEthylvinyl ketoneethylvinylketone4-penten-3-oneFEMA No. 3382DTXSID5025318R0053Y1AZ7NSC-81211

이름 더 보기

EVKFEMA 33821-Penten-3-onEthenyl ethyl ketoneC2H5COCH=CH2-penten-3-one

DTXCID605318CHEBI:89945RefChem:76894216-624-3Ketone, ethyl vinylVinyl ethyl ketonepenten-3-oneMFCD00009316

데이터베이스 식별자

CAS: 1629-58-9
PubChem CID: 15394
DTXSID: DTXSID5025318
ChEMBL: CHEMBL1506228
ChEBI: CHEBI:89945
UNII: R0053Y1AZ7
EC Number: 216-624-3
Nikkaji: J140F

물성

구조 계산 물성보충 중

XLogP: 1
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 6
형식 전하: 0
복잡도: 64.3

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (1-Penten-3-one) -> IFRA transparency List

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.842-0.848

Flavoring AgentsEU Flavoring substances

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger 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 1577 reports by companies from 6 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: 1-Penten-3-one

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1-Penten-3-one: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: SB3800000
ridadr: UN 3286 3/PG 2
독성: LD50 ivn-mus: 56 mg/kg CSLNX* NX#00948
HS 번호: 29141900
risk_code: 11-23/24/25-34
hazard_code: F,T
safety_code: 26-36/37/39-45-16
포장분류: II
위험 등급: 3
기존화학 물질: KE-28049
F 고인화성물질: 10-23
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Dam. 1Flam. Liq. 2Skin Corr. 1B

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 4건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information1-Penten-3-one: ACTIVE

응용 분야 · 3건

출처Reported found in banana, orange peel oil, grapefruit juice and peel, peach, lean fish, fish oil, chicken fat, black tea, soybean, defatted soybean, lovage leaf, endive, chive, oysters, clam, boiled and cooked beef, kiwifruit, guava, grapes, tomato, butter and maté.

용도Ethyl vinyl ketone is used as reagent for annulation.

일반 설명Ethyl vinyl ketone is a volatile flavor compound mainly found in tomatoes. It may be responsible for the raw bean odor and flavor in soybeans.

제조 방법

By reacting ethylene with a mixture of propionyl chloride, aluminum trichloride and carbon disulfide.

상·하류 제품 정보

상류 원료

화합물 노트

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기본 정보

CAS: 1629-58-9
표준 SMILES: C=CC(=O)CC
InChIKey: JLIDVCMBCGBIEY-UHFFFAOYSA-N
분자식: C5H8O
평균 분자량: 84.12 g/mol
단동위원소 질량: 84.05751488

개요

1-penten-3-one is an enone that is pent-1-ene substituted by an oxo group at position 3. It has a role as a flavouring agent, a genotoxin, a plant metabolite and a human metabolite.