6-メチル-2,4-ヘプタンジオン

2,4-Heptanedione, 6-methyl-

HCID 76354CAS 3002-23-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)CC(=O)CC(C)C
InChIKey: IGMOYJSFRIASIE-UHFFFAOYSA-N
分子式: C8H14O2
平均分子量: 142.2 g/mol
単同位体質量: 142.09937969

概要

6-Methylheptan-2,4-dione is a beta-diketone.

名称と識別子

優先名称: 2,4-Heptanedione, 6-methyl-
IUPAC: 6-methylheptane-2,4-dione
現地名: 6-メチル-2,4-ヘプタンジオン
英語名: 6-METHYL-2,4-HEPTANEDIONE
分子式: C8H14O2
分子量: 142.2

名称と別名

6-Methyl-2,4-heptanedione6-Methylheptane-2,4-dione3002-23-1Isovalerylacetone2,4-Heptanedione, 6-methyl-NSC 94NSC-94EINECS 221-093-6O97VUG08UBAI3-11696DTXSID50627686Methylheptane2,4dione

名称をさらに表示

6-メチル-2,4-ヘプタンジオン6-メチルヘプタン-2,4-ジオンイソバレリルアセトン6‐メチル‐2,4‐ヘプタンジオンNSC 46469NSC 42240NSC 42238AKOS MSC-03726-methyl-4-heptanedione

RefChem:4438912,4Heptanedione, 6methylDTXCID10381176-Methylheptan-2,4-dioneUNII-O97VUG08UBNSC94MFCD00008939AS-77990

データベース識別子

CAS: 3002-23-1
PubChem CID: 76354
DTXSID: DTXSID5062768
ChEBI: CHEBI:180305
UNII: O97VUG08UB
EC Number: 221-093-6
Nikkaji: J110.622H

物性

構造計算による物性

XLogP: 1.1
極性表面積: 34.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 10
形式電荷: 0
複雑度: 136

実験および物理化学的性質

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

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

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

物理化学的性質

融点: 25 °C · 25°C
沸点: 73 °C · 73 °C (18 mmHg)
比重(密度): 0.92 g/mL · 0.92 g/mL at 25 °C (lit.)
屈折率: 1.455 · 1.455-1.4577
闪点: 58 °C · 58 °C
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 9.23 · 9.23±0.10(Predicted)
外見: clear liquid
色: 黄色
比重: 0.92 · 0.92
水溶解度: 水に不溶です。
BRN: 1751122 · 1751122
InChI: 1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
InChIKey: IGMOYJSFRIASIE-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)CC(C)=O
LogP: 1.642 · 1.642 (est)
CAS データベース: 3002 · 3002-23-1(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2,4-Heptanedione, 6-methyl- (3002-23-1)

化学的性質

化学的特性Clear colorless to pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (93.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2,4-Heptanedione, 6-methyl-

Status: Active Update: 02-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19720

2,4-Heptanedione, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 2-Undecanone.

Hazard Classes and CategoriesFlam. Liq. 3 (93.9%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29141990
risk_code: 36/37/38
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 26-36
hazard_class: 3
packing_group: III
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing Information2,4-Heptanedione, 6-methyl-: ACTIVE

応用分野

用途有機合成原料。

使用6-Methylheptane-2,4-dione, is used as a multipurpose intermediate. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceutical industry