アクリルアルデヒドジメチルアセタール

Acrolein dimethyl acetal

HCID 80145CAS 6044-68-4

部分構造検索類似構造を探す

基本情報

標準SMILES: C=CC(OC)OC
InChIKey: OBWGMYALGNDUNM-UHFFFAOYSA-N
分子式: C5H10O2
平均分子量: 102.13 g/mol
単同位体質量: 102.06807956

名称と識別子

優先名称: Acrolein dimethyl acetal
IUPAC: 3,3-dimethoxyprop-1-ene
現地名: アクリルアルデヒドジメチルアセタール
英語名: Acrolein dimethyl acetal
分子式: C5H10O2
分子量: 102.13

名称と別名

Acrolein dimethyl acetal3,3-Dimethoxy-1-propene3,3-Dimethoxypropene3,3Dimethoxypropene3,3Dimethoxy1propene3,3Dimethoxypropene11Propene, 3,3dimethoxyRefChem:552704227-936-46044-68-43,3-dimethoxyprop-1-ene1-Propene, 3,3-dimethoxy-

名称をさらに表示

プロペナールジメチルアセタール3,3-ジメトキシプロペンアクリルアルデヒドジメチルアセタールアクロレインジメチルアセタール3,3-ジメトキシ-1-プロペン3,3-ジメトキシプロパ-1-エンein DimethyLACROLEIN DIMETHYL3,3-dimethoxy-1-propen1,1-Dimethoxyprop-2-enePropenal dimethyl acetal

3,3-Dimethoxypropene-1acroleindimethylacetalEINECS 227-936-4NSC 84156BRN 1700037AI3-37780Acrolein,dimethyl acetalMFCD00008632

データベース識別子

CAS: 6044-68-4
PubChem CID: 80145
DTXSID: DTXSID30209185
EC Number: 227-936-4
Nikkaji: J51.034C

物性

構造計算による物性

XLogP: 0.7
極性表面積: 18.5 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: 3
重原子数: 7
形式電荷: 0
複雑度: 48

実験および物理化学的性質

Chemical ClassesOther Classes -> Ethers, Other

Vapor Pressure85.0 [mmHg]

Physical DescriptionColorless liquid with an unpleasant odor; [Alfa Aesar MSDS]

物理化学的性質

沸点: 89 · 89-90 °C(lit.)
比重(密度): 0.862 g/mL · 0.862 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.395(lit.)
闪点: 27 °F · 27 °F
貯蔵温度: 2 · 2-8°C
外見: clear liquid
色: Colorless to Almost colorless
BRN: 1700037 · 1700037
InChI: InChI=1S/C5H10O2/c1-4-5(6-2)7-3/h4-5H,1H2,2-3H3
InChIKey: OBWGMYALGNDUNM-UHFFFAOYSA-N
SMILES: C=CC(OC)OC
LogP: 0.653 · 0.653 (est)
CAS データベース: 6044 · 6044-68-4(CAS DataBase Reference)
NISTの化学物質情報: Acrolein,dimethyl acetal(6044-68-4)

化学的性質

化学的特性CLEAR COLOURLESS LIQUID

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

危険有害性情報

Hazards SummaryIntravenous LD50 (mouse) = 56 mg/kg; [RTECS] Vapors may cause respiratory tract irritation and be narcotic at high concentrations; [Alfa Aesar MSDS]

Peroxide Forming Chemical · 3 件

3,3-Dimethoxypropene

D*: Other compounds that may form peroxides

Bretherick's

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

安全データ

wgk: 3
rtecs: UC8500000
ridadr: UN 3384 6.1/PG 1
hs_code: 2911000000
risk_code: 11
消防法: 危-4-1-II
hazard_code: F
safety_code: 16-23-24/25-29-33
hazard_class: 3.1
packing_group: II
Hazard Classifications: Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

調製方法 · 1 件

純化方法Fractionally distil it (after adding 0.5g of hydroquinone) under reduced pressure through an all glass column (40cm x 2.5 cm) packed with glass helices and provided with a heated jacket and a total reflux variable take-off head. Stainless steel Lessing rings (1/8 x 1/8 in) or gauze have also been used as packing. It is a highly flammable and TOXIC liquid; keep away from the skin. [Hall & Stern J Chem Soc 2657 1955, Beilstein 1 IV 3437.]