메틸(5-)-3-헥센-2-온

5-Methylhex-3-en-2-one

HCID 21244
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기본 정보

CAS
5166-53-0
표준 SMILES
CC(=O)C=CC(C)C
InChIKey
IYMKNYVCXUEFJE-UHFFFAOYSA-N
분자식
C7H12O
평균 분자량
112.17 g/mol
단동위원소 질량
112.088815

이름 및 식별자

우선 이름
5-Methylhex-3-en-2-one
IUPAC
5-methylhex-3-en-2-one
현지명
메틸(5-)-3-헥센-2-온
영어명
5-Methyl-3-hexen-2-one
분자식
C7H12O
분자량
112.17

이름 및 동의어

5-Methylhex-3-en-2-oneRefChem:537264Isobutylidenaceton5-methyl-3-hexene-2-oneSCHEMBL3207405-?Methyl-?3-?hexen-?2-?oneAKOS028110111DB-100401M2366NS00022277F8686725-메틸-3-헥센-2-온
이름 더 보기
메틸(5-)-3-헥센-2-온FEMA 3409filbert hexenone3-Hexen-2-one, 5-Me5-methyl-3-hexen-2-on3-HEXAN-2-ONE,5-METHYL5-Methyl-3-hexen-2-one2-Oxo-5-methylhex-3-ene5-Methyl-2-oxohex-3-ene

데이터베이스 식별자

CAS
5166-53-0
PubChem CID
21244
DTXSID
DTXSID1063726
EC Number
225-950-5

물성

구조 계산 물성

XLogP
1.5
극성 표면적
17.1 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
2
무거운 원자 수
8

실험 및 물리화학적 성질

Density0.838-0.843
Solubility · 2건

insoluble in water

Miscible at room temperature (in ethanol)

Boiling Point77.5 °C (50 mm Hg)
Refractive Index1.437-1.441
Physical Descriptionclear colourless liquid; pungent metalic odour

물리화학적 성질

끓는 점
157 °C · 157°C
밀도
0.85 g/mL · 0.85 g/mL at 25 °C (lit.)
굴절률
20 · n20/D 1.44(lit.)
FEMA
3409 · 3409 | 5-METHYL-3-HEXEN-2-ONE
인화점
118 °F · 118 °F
저장 조건
2 · Storage temp. 2-8°C

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H319 (85.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (85.5%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (12.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 303 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (100%)；Acute Tox. 3 (100%)；Eye Irrit. 2 (85.5%)；Acute Tox. 3 (85.5%)；Acute Tox. 4 (12.9%)

규제 정보

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

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
MP8750000
ridadr
UN 1992 3/PG 3
HS 번호
2914199090
risk_code
10-20/21/22-24-20/22

화학 및 산업

용도 및 제조

Use ClassificationFlavoring Agents -> JECFA Flavorings Index
응용 분야 · 3건

출처Reported found in roasted filberts, green tea, cooked and roasted shrimp.

용도5-Methyl-3-hexen-2-one was used in combinatorial synthesis of mercaptoketones and mercaptoalcohols.

일반 설명5-methyl-3-hexen-2-one reacts with indole in the presence of pyrrolidine and p-TsOH in CH2Cl2 to yield the 3-substituted indole adduct.

상·하류 제품 정보

공급사45 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
Hebei baicao biology science and technology co., ltd+86-19131911055 17824879454 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]

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