5-メチル-3-ヘキセン-2-オン

5-Methylhex-3-en-2-one

HCID 21244
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基本情報

CAS
5166-53-0
標準SMILES
CC(=O)C=CC(C)C
InChIKey
IYMKNYVCXUEFJE-UHFFFAOYSA-N
分子式
C7H12O
平均分子量
112.17 g/mol
単同位体質量
112.088815

名称と識別子

優先名称
5-Methylhex-3-en-2-one
IUPAC
5-methylhex-3-en-2-one
現地名
5-メチル-3-ヘキセン-2-オン
英語名
5-Methyl-3-hexen-2-one
分子式
C7H12O
分子量
112.17

名称と別名

5-Methylhex-3-en-2-oneRefChem:537264Isobutylidenaceton5-methyl-3-hexene-2-oneSCHEMBL3207405-?Methyl-?3-?hexen-?2-?oneAKOS028110111DB-100401M2366NS00022277F8686725-メチル-3-ヘキセン-2-オン
名称をさらに表示
5-メチル-3-ヘキセン-2-オン (5-メチル-4-ヘキセン-2-オン含む)5-メチルヘキス-3-エン-2-オンFEMA 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

データベース識別子

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

物性

構造計算による物性

XLogP
1.5
極性表面積
17.1 Ų
水素結合供与体数
0
水素結合受容体数
1
回転可能結合数
2
重原子数
8

実験および物理化学的性質

Density0.838-0.843
Solubility · 2 件

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

物理化学的性質

沸点
157 °C · 157°C
比重(密度)
0.85 g/mL · 0.85 g/mL at 25 °C (lit.)
屈折率
20 · n20/D 1.44(lit.)
FEMA
3409 · 3409 | 5-METHYL-3-HEXEN-2-ONE
闪点
118 °F · 118 °F
貯蔵温度
2 · Storage temp. 2-8°C

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

法規制情報

Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com.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

安全データ

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

化学と産業

用途と製造

Use ClassificationFlavoring Agents -> JECFA Flavorings Index
応用分野 · 3 件

天然物の起源Reported found in roasted filberts, green tea, cooked and roasted shrimp.

使用5-Methyl-3-hexen-2-one was used in combinatorial synthesis of mercaptoketones and mercaptoalcohols.

一般的な説明5-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.

上流・下流製品情報

サプライヤー45 社

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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