2,2-ジメチル-4-ペンテナール

2,2-Dimethylpent-4-enal

HCID 79636

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基本情報

CAS: 5497-67-6
標準SMILES: C=CCC(C)(C)C=O
InChIKey: DXSDIWHOOOBQTJ-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: 2,2-Dimethylpent-4-enal
IUPAC: 2,2-dimethylpent-4-enal
現地名: 2,2-ジメチル-4-ペンテナール
英語名: 2,2-Dimethyl-4-pentenal
分子式: C7H12O
分子量: 112.17

名称と別名

2,2-Dimethyl-4-pentenal2,2-Dimethylpent-4-enal4-Pentenal, 2,2-dimethyl-AI3-28334EINECS 226-834-7DTXSID30203502NSC 146762,2Dimethylpent4enal4Pentenal, 2,2dimethylRefChem:441441DTXCID90125993226-834-7

名称をさらに表示

2,2-ジメチル-4-ペンテナール2,2‐ジメチル-4-ペンテナール2,2-ジメチル-4-ペンテン-1-オン2,2-ジメチル4-ペンテナール2,2-ジメチルペンタ-4-エナール2，2-Dimethyl-4-penteneal2,2-DIMETHYL-4-PENTENAL, TECH., 90%2,2-Dimethyl-4-pentenal,97%,stabilized2,2-Dimethyl-4-pentenal, stabilized, 97%2,2-DiMethyl-4-pentenal, stabilized, 97% 5ML2,2-Dimethyl-4-pentenal technical grade, 90%, contains 1000 ppm hydroquinone as stabilizer

5497-67-6MFCD000106992,2-dimethyl-pent-4-enalNSC-146762,2-dimethyl-4-pentenaldehydeNSC146762,2-dimethyl4-pentenal4-Pentenal,2-dimethyl-

データベース識別子

CAS: 5497-67-6
PubChem CID: 79636
DTXSID: DTXSID30203502
UNII: 377AT76G2F
EC Number: 226-834-7
Nikkaji: J129.681G

物性

構造計算による物性

XLogP: 1.7
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: 3
重原子数: 8
形式電荷: 0
複雑度: 92.6

実験および物理化学的性質

Chemical ClassesOther Classes -> Aldehydes

Physical DescriptionColorless liquid; [Acros Organics MSDS]

物理化学的性質

融点: -53.35 °C · -53.35°C (estimate)
沸点: 124 · 124-125 °C (lit.)
比重(密度): 0.825 g/mL · 0.825 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4203(lit.)
闪点: 65 °F · 65 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
色: 無色透明～薄黄色
InChI: InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3
InChIKey: DXSDIWHOOOBQTJ-UHFFFAOYSA-N
SMILES: C(=O)C(C)(C)CC=C
NISTの化学物質情報: 4 · 4-Pentenal, 2,2-dimethyl-(5497-67-6)

化学的性質

化学的特性clear colorless to light yellow 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, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, 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 47 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryStabilized with 0.1% hydroquinone (CAS# 123-31-9); An irritant; [Acros Organics MSDS]

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

安全データ

wgk: -
ridadr: UN 1989 3/PG 3
hs_code: 29121990
risk_code: 11-36/37/38-22
hazard_code: F,Xi,Xn
safety_code: 16-26-33-36
hazard_class: 3.1
packing_group: II
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 1 件

使用2,2-Dimethyl-4-pentenal has been used:as electrophile in the synthesis of rearranged bicyclo[6.3.0]undecane isoprenoid skeleton of cyclooctenoid sesquiterpene dactylol and 3a-epi-dactylolin the preparation of imine ligand via condensation with primary amine