HCID11902

Methyl 2-furoate

methyl furan-2-carboxylate

C6H6O3126.11 g/molCAS 1334-76-5

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IDENTITY

结构与身份

标准SMILES: COC(=O)c1ccco1
InChIKey: HDJLSECJEQSPKW-UHFFFAOYSA-N
分子式: C6H6O3
平均分子量: 126.11 g/mol
单同位素质量: 126.03169405

COMPUTED

结构计算性质

已同步

XLogP: 1
极性表面积: 39.4 Å²
氢键供体: 0
氢键受体: 3
可旋转键: 2
重原子: 9
形式电荷: 0
复杂度: 111

PROPERTIES

实验与物化性质

LogP

1.00

Density

1.176-1.181

Solubility

insoluble to slightly soluble in water; soluble in oils

miscible (in ethanol)

Boiling Point

181.00 to 182.00 °C. @ 760.00 mm Hg

181 °C

Refractive Index

1.485-1.490

Physical Description

Liquid

Colourless to pale yellow liquid, berry, fruity, winey, heavy odour

Kovats Retention Index

950；956；956；950

983；984.9；983；980；983；978；981；985；978；972；937；976；975；970

1572；1553；1563；1562；1563；1563；1564；1565；1567；1569；1561；1515；1558；1557；1561；1578；1561；1570；1567.4

GHS

GHS分类

GHS Classification

Danger

H301 (98.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1609 reports by companies from 10 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

HAZARDS

危害信息

Regulatory Information

Chemical: 2-Furancarboxylic acid, methyl ester

Regulation (EC) No 1831/2003 (amended)

Methyl 2-furancarboxylate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information

IMAP assessments - 2-Furancarboxylic acid, methyl ester: Environment tier I assessment

Hazard Classes and Categories

Acute Tox. 3 (98.4%)

REGULATORY

法规信息

Regulatory Information

Chemical: 2-Furancarboxylic acid, methyl ester

Regulation (EC) No 1831/2003 (amended)

Methyl 2-furancarboxylate: Does not have an individual approval but may be used under an appropriate group standard

PHARMACOLOGY

药理信息

Cellular Locations

Cytoplasm；Extracellular

USES

用途与制造

Use Classification

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information

2-Furancarboxylic acid, methyl ester: ACTIVE

ALIASES

名称与别名

共 80 条

Methyl 2-furoate611-13-2Methyl furan-2-carboxylateMethyl pyromucateMETHYL FUROATE2-Furancarboxylic acid, methyl ester2-FUROIC ACID, METHYL ESTERFEMA No. 2703O9A8D29YDENSC-35551DTXSID7060598RefChem:157337DTXCID9042962210-254-6Methyl 2-furancarboxylate2-(Methoxycarbonyl)furan2-Furancarboxylic Acid Methyl EsterPyromucic acid methyl esterMethyl 2-furylcarboxylate2-Furoic acid methyl ester

REACTIONS