3-Methylpentan-2-One

HCID 11262CAS 565-61-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(C)C(C)=O
InChIKey: UIHCLUNTQKBZGK-UHFFFAOYSA-N
分子式: C6H12O
平均分子量: 100.16 g/mol
単同位体質量: 100.088815

概要

3-Methylpentan-2-one is a ketone.

名称と識別子

優先名称: 3-Methylpentan-2-One
IUPAC: 3-methylpentan-2-one
英語名: 3-Methylpentan-2-one
分子式: C6H12O
分子量: 100.16

名称と別名

3-Methyl-2-pentanone565-61-73-METHYLPENTAN-2-ONEMethyl sec-butyl ketone2-Pentanone, 3-methyl-sec-Butyl methyl ketoneMethyl 1-methylpropyl ketoneDTXSID4021634EINECS 209-282-1NSC 66492DTXCID801634UIHCLUNTQKBZGK-UHFFFAOYSA-

名称をさらに表示

EC 209-282-13Methylpentan2one2Pentanone, 3methylMethyl secbutyl ketonesecButyl methyl ketoneRefChem:504302Methyl 1methylpropyl ketone209-282-1

データベース識別子

CAS: 565-61-7
PubChem CID: 11262
DTXSID: DTXSID4021634
ChEMBL: CHEMBL3182903
ChEBI: CHEBI:195650
UNII: S6QAE3S2Z8
EC Number: 209-282-1
Nikkaji: J26.132G

物性

構造計算による物性

XLogP: 1.3
極性表面積: 17.1 Å²
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: 7
形式電荷: 0
複雑度: 66.6

実験および物理化学的性質

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

SolventsSolvents -> Ketones (<C12)

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Vapor Pressure11.6 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

物理化学的性質

沸点: 118 °C · 118 °C
比重(密度): 0.8145 g/cm3 · 0.8145 g/cm3(Temp: 15 °C)

安全と法規制

GHS分類

GHS Classification · 4 件

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 125 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 5 件

Chemical: 2-Pentanone, 3-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 16-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11242

2-Pentanone, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Methyl isobutyl ketone.

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

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

注意喚起語: 危険
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H225

化学と産業

用途と製造

General Manufacturing Information2-Pentanone, 3-methyl-: ACTIVE

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