CAS 59997-51-2 Pentanenitrile, 4,4-dimethyl-3-oxo- (HCID 108871)

名称と識別子

優先名称: Pentanenitrile, 4,4-dimethyl-3-oxo-
IUPAC: 4,4-dimethyl-3-oxopentanenitrile
現地名: ピバロイルアセトニトリル
英語名: Pivaloylacetonitrile
分子式: C7H11NO
分子量: 125.17

名称と別名

Pivaloylacetonitrile4,4-Dimethyl-3-oxopentanenitrile59997-51-24,4-Dimethyl-3-oxovaleronitrilePentanenitrile, 4,4-dimethyl-3-oxo-EINECS 262-017-1Valeronitrile, 4,4-dimethyl-3-oxo-DTXSID6069375RefChem:859944DTXCID1042736262-017-1Trimethylacetylacetonitrile

名称をさらに表示

ピバロイルアセトニトリル3-オキソ-4,4-ジメチルペンタンニトリル4,4-ジメチル-3-オキソバレロニトリル4,4-ジメチル-3-オキソペンタンニトリル4,4-ジメチル-3-オキソ-ペンタンニトリル４，４ジメチル３オキソバレロニトリルトリメチルアセチルアセトニトリルPivaloylnitrileTIMTEC-BB SBB008437Pivaloylacetonitrile>Pivaloylacetonitrile,97%Pivaloylacetonitrile 97%

4,4-Dimethyl-3-oxo-pentanenitrileMFCD00010208Pyvaolylacetonitrilecyanopinacolone1-CYANOPINACOLONEMPF9VR4X5R4,4-Dimethyl-3-oxopentanenitrile;4,4-Dimethyl-3-oxopentanenitrile1-cyano-3,3-dimethyl-2-butanone

データベース識別子

CAS: 59997-51-2
PubChem CID: 108871
DTXSID: DTXSID6069375
UNII: MPF9VR4X5R
EC Number: 262-017-1
Nikkaji: J27.730D

物性

構造計算による物性

XLogP: 1.2
極性表面積: 40.9 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: 2
重原子数: 9
形式電荷: 0
複雑度: 155

物理化学的性質

融点: 66 · 66-69 °C(lit.)
沸点: 125 · 125-126 °C22 mm Hg(lit.)
比重(密度): 1.0459 · 1.0459 (rough estimate)
屈折率: 1.4693 · 1.4693 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 10.25 · 10.25±0.10(Predicted)
外見: 結晶または結晶性粉末
色: ホワイト～クリーム
水溶解度: 水に不溶。
BRN: 1746674 · 1746674
InChI: InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3
InChIKey: MXZMACXOMZKYHJ-UHFFFAOYSA-N
SMILES: C(#N)CC(=O)C(C)(C)C
CAS データベース: 59997 · 59997-51-2(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4,4-Dimethyl-3-oxopentanenitrile(59997-51-2)
EPAの化学物質情報: 4 · Pentanenitrile, 4,4-dimethyl-3-oxo- (59997-51-2)

化学的性質

化学的特性white to cream crystals or crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 99 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 30-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26358

Hazard Classes and CategoriesAcute Tox. 3 (92.9%)

安全データ

F: 8
wgk: 3
tsca: TSCA listed
rtecs: SA2991000
ridadr: UN 3439 6.1/PG 3
hs_code: 29269090
risk_code: 25
化審法: (2)-3720
hazard_code: T
safety_code: 36/37/39-45
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物

化学と産業

用途と製造

General Manufacturing InformationPentanenitrile, 4,4-dimethyl-3-oxo-: ACTIVE

応用分野 · 1 件

使用Trimethylacetylacetonitrile is a useful intermediate. 4,4-Dimethyl-3-oxopentanenitrile has been used in the preparation of 4,4-dimethyl-3-oxo-2-benzylpentanenitrile, 4,4-dimethyl-3-oxo-2-(4-hydroxybenzyl)pentanenitrile, 4,4-dimethyl-3-oxo-2-(4-methoxybenzyl)pentanenitrile, 4,4-dimethyl-3-oxo-2-(4-fluorobenzyl)pentanenitrile, 4,4-dimethyl-3-oxo-2-(3,4-methylenedioxybenzyl)pentanenitrile, 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-phenylurea.