HCID62166

Ethyl 2-methyl-3,4-pentadienoate

ethyl 2-methylpenta-3,4-dienoate

C8H12O2140.18 g/molCAS 60523-21-9

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IDENTITY

结构与身份

标准SMILES: C=C=CC(C)C(=O)OCC
InChIKey: DDZLNKMWFGDTAX-UHFFFAOYSA-N
分子式: C8H12O2
平均分子量: 140.18 g/mol
单同位素质量: 140.08372962

COMPUTED

结构计算性质

已同步

XLogP: 1.4
极性表面积: 26.3 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 4
重原子: 10
形式电荷: 0
复杂度: 155

PROPERTIES

实验与物化性质

来源：PubChem

Density

0.922-0.928

Solubility

(in ethanol)

Boiling Point

160 °C

Refractive Index

1.446-1.452

GHS

GHS分类

来源：PubChem

GHS Classification

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 226 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

来源：PubChem

Regulatory Information

Chemical: 3,4-Pentadienoic acid, 2-methyl-, ethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 17-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25235

3,4-Pentadienoic acid, 2-methyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories

Flam. Liq. 3 (100%)；Acute Tox. 4 (99.6%)

REGULATORY

法规信息

来源：PubChem

Regulatory Information

Chemical: 3,4-Pentadienoic acid, 2-methyl-, ethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 17-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25235

3,4-Pentadienoic acid, 2-methyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

PHARMACOLOGY

药理信息

来源：PubChem

Cellular Locations

Cytoplasm；Extracellular；Membrane

USES

用途与制造

来源：PubChem

Use Classification

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information

3,4-Pentadienoic acid, 2-methyl-, ethyl ester: ACTIVE

ALIASES

名称与别名

共 27 条

Ethyl 2-methyl-3,4-pentadienoateEthyl 2-methylpenta-3,4-dienoateberry pentadienoate3,4-Pentadienoic acid, 2-methyl-, ethyl esterFEMA No. 36782-Methyl-3,4-pentadienoic acid, ethyl esterBRN 1926000UNII-ZBL6PWV9J9ZBL6PWV9J9EINECS 262-278-1DTXSID30866813ETHYL 2-METHYL-3,4-PENTADIENOATE [FHFI]RefChem:138618DTXCID80815053(+-)-ETHYL 2-METHYL-3,4-PENTADIENOATE60523-21-9FEMA 3678SCHEMBL1532567CHEBI:195726LMFA07010858

REACTIONS

参与反应

9 条

uspto-grants-1977_08 · 10.6084/m9.figshare.5104873.v1 · US04041069

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uspto-grants-1976_08 · 10.6084/m9.figshare.5104873.v1 · US03976801

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uspto-grants-1976_08 · 10.6084/m9.figshare.5104873.v1 · US03976801

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uspto-grants-1976_10 · 10.6084/m9.figshare.5104873.v1 · US03987803

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uspto-grants-2015_12 · 10.6084/m9.figshare.5104873.v1 · US09212112B1

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uspto-grants-2015_10 · 10.6084/m9.figshare.5104873.v1 · US09156770B2

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uspto-grants-1978_01 · 10.6084/m9.figshare.5104873.v1 · US04069828

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uspto-grants-1976_12 · 10.6084/m9.figshare.5104873.v1 · US03998873

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