4,4-ジメチル-3-オキソ吉草酸メチル

Methyl pivaloylacetate

HCID 99597

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基本情報

CAS: 55107-14-7
標準SMILES: COC(=O)CC(=O)C(C)(C)C
InChIKey: XTXCFTMJPRXBBC-UHFFFAOYSA-N
分子式: C8H14O3
平均分子量: 158.19 g/mol
単同位体質量: 158.09429431

名称と識別子

優先名称: Methyl pivaloylacetate
IUPAC: methyl 4,4-dimethyl-3-oxopentanoate
現地名: 4,4-ジメチル-3-オキソ吉草酸メチル
英語名: Methyl pivaloylacetate
分子式: C8H14O3
分子量: 158.2

名称と別名

Methyl 4,4-dimethyl-3-oxopentanoateMethyl pivaloylacetateMethyl 4,4-dimethyl-3-oxovaleratePentanoic acid, 4,4-dimethyl-3-oxo-, methyl esterPivaloylacetic Acid Methyl EsterMethyl 4,4,4-trimethylacetoacetateUNII-99CQ34TA4Y99CQ34TA4YDTXSID2042149Methyl 4,4,4-trimethyl-3-oxobutanoateEINECS 259-481-24,4-Dimethyl-3-oxovaleric Acid Methyl Ester

名称をさらに表示

4,4-ジメチル-3-オキソ吉草酸メチル3-オキソ-4,4-ジメチルペンタン酸メチル4,4-ジメチル-3-オキソペンタン酸メチル3-オキソ-4,4-ジメチル吉草酸メチルピバロイル酢酸メチルメチルピバロイルアセテ-トメチル＝４，４ジメチル３オキソバレラトMPVAMethylpivaloylacetatMethylepivaloylacetateOseltamivir Impurity 84Methylpivaloylacetate,98%4,4-dimethyl-3-oxohexanoate

NSC 246205Methyl 3-oxo-4,4-dimethylpentanoateNSC-246205DTXCID0022149XTXCFTMJPRXBBC-UHFFFAOYSA-METHYL TERT-BUTYLCARBONYLACETATE4,4-dimethyl-3-oxopentanoic acid methyl ester1-METHOXY-4,4-DIMETHYL-1,3-DIOXOPENTANE

データベース識別子

CAS: 55107-14-7
PubChem CID: 99597
DTXSID: DTXSID2042149
ChEMBL: CHEMBL3182661
UNII: 99CQ34TA4Y
EC Number: 259-481-2
Nikkaji: J208.911D

物性

構造計算による物性

XLogP: 1.4
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 11
形式電荷: 0
複雑度: 165

物理化学的性質

沸点: 67 · 67-70 °C13 mm Hg(lit.)
比重(密度): 0.99 g/mL · 0.99 g/mL at 25 °C(lit.)
蒸気圧: 0.4 mm · 0.4 mm Hg ( 20 °C)
屈折率: 20 · n20/D 1.487(lit.)
闪点: 171 °F · 171 °F
貯蔵温度: Store at room temperature
外見: 液体
酸解離定数(Pka): 10.78 · 10.78±0.46(Predicted)
比重: 0.99 · 0.99
色: 無色透明
BRN: 1764796 · 1764796
InChI: InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3
InChIKey: XTXCFTMJPRXBBC-UHFFFAOYSA-N
SMILES: C(OC)(=O)CC(=O)C(C)(C)C
CAS データベース: 55107 · 55107-14-7(CAS DataBase Reference)
NISTの化学物質情報: 4 · Pentanoic acid, 4,4-dimethyl-3-oxo-, methyl ester(55107-14-7)
EPAの化学物質情報: 4 · Methyl 4,4,4-trimethylacetoacetate (55107-14-7)

化学的性質

化学的特性Clear colorless to orange liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 02-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22300

Pentanoic acid, 4,4-dimethyl-3-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 2915907098
risk_code: 36/37/38
化審法: (2)-1505
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36/37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationPentanoic acid, 4,4-dimethyl-3-oxo-, methyl ester: ACTIVE

応用分野 · 2 件

用途有機合成原料。

使用Methyl 4,4-dimethyl-3-oxopentanoate has been used:as substarte during InCl3-catalyzed syntheses of some new dibenzo(d,f)(1,3)dioxepines and 12H-dibenzo(d,g)(1,3)dioxocin derivativesin the preparation of neat α-oxoketene, carbomethoxypivaloylketene