2-オキソ-4,6-ジメチル-2H-ピラン-5-カルボン酸メチル

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester

HCID 170485CAS 41264-06-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1c(C)cc(=O)oc1C
InChIKey: VLYBFLKIZIACQH-UHFFFAOYSA-N
分子式: C9H10O4
平均分子量: 182.17 g/mol
単同位体質量: 182.0579088

名称と識別子

優先名称: 2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
IUPAC: methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
現地名: 2-オキソ-4,6-ジメチル-2H-ピラン-5-カルボン酸メチル
英語名: Methyl isodehydroacetate
分子式: C9H10O4
分子量: 182.17

名称と別名

41264-06-6Methyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl esterEINECS 255-283-5DTXSID4068292RefChem:484413DTXCID7039888255-283-5Methyl isodehydroacetateMethyl isodehydracetatemethyl 2,4-dimethyl-6-oxopyran-3-carboxylateMFCD00006642

名称をさらに表示

2-オキソ-4,6-ジメチル-2H-ピラン-5-カルボン酸メチル4,6-ジメチル-2-オキソ-2H-ピラン-5-カルボン酸メチル2,4-ジメチル-6-オキソ-6H-ピラン-3-カルボン酸メチルイソデヒドロ酢酸メチルMETHYL ISODEHYDROACETATE,97%Methyl 4,6-dimethyl-2-oxo-2H-p2,4-dimethyl-6-oxo-3-pyrancarboxylic acid methyl ester

655WKG5F95MethylisodehydroacetateMethyl isodehydrocetatstarbld0019183UNII-655WKG5F95SCHEMBL19749524,6-dimethyl-2-oxo-2h-pyran-5-carboxylicacimethylesterisodehydroacetic acid methyl ester

データベース識別子

CAS: 41264-06-6
PubChem CID: 170485
DTXSID: DTXSID4068292
UNII: 655WKG5F95
EC Number: 255-283-5
Nikkaji: J320.036A

物性

構造計算による物性

XLogP: 0.6
極性表面積: 52.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 323

実験および物理化学的性質

Physical DescriptionDry Powder; Large Crystals

物理化学的性質

融点: 68 · 68-70 °C(lit.)
沸点: 167 °C14 · 167 °C14 mm Hg(lit.)
比重(密度): 1.1634 · 1.1634 (rough estimate)
屈折率: 1.4209 · 1.4209 (estimate)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
色: 白い
CAS データベース: 41264 · 41264-06-6(CAS DataBase Reference)
EPAの化学物質情報: 2 H-Pyran-5-carboxylic · 2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester (41264-06-6)

化学的性質

化学的特性WHITE NEEDLE-LIKE CRYSTALS OR CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Warning

H315 (50%): 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 4 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

Regulatory Information · 2 件

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 06-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23888

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29322985
safety_code: 24/25

化学と産業

用途と製造

U.S. Production2023: 75,000 - <500,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester: ACTIVE

応用分野

使用Methyl Isodehydracetate is used used in the preparation of insect growth regulators with juvenile hormone activity.

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