2-メチル-3,4-ペンタジエン酸エチル

Ethyl 2-methyl-3,4-pentadienoate

HCID 62166

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 60523-21-9
標準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
単同位体質量: 140.08372962

名称と識別子

優先名称: Ethyl 2-methyl-3,4-pentadienoate
IUPAC: ethyl 2-methylpenta-3,4-dienoate
現地名: 2-メチル-3,4-ペンタジエン酸エチル
英語名: Ethyl 2-methyl-3,4-pentadienoate
分子式: C8H12O2
分子量: 140.18

名称と別名

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]

名称をさらに表示

2-メチル-3,4-ペンタジエン酸エチルFEMA 3678 USP/EP/BP4-pentadienoicacid,2-methyl-ethylester2-Methyl-3,4-pentadienoicacidethylester

RefChem:138618DTXCID80815053(+-)-ETHYL 2-METHYL-3,4-PENTADIENOATE60523-21-9FEMA 3678SCHEMBL1532567CHEBI:195726LMFA07010858

データベース識別子

CAS: 60523-21-9
PubChem CID: 62166
DTXSID: DTXSID30866813
ChEBI: CHEBI:195726
UNII: ZBL6PWV9J9
EC Number: 262-278-1
Nikkaji: J65.564C

物性

構造計算による物性

XLogP: 1.4
極性表面積: 26.3 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: 4
重原子数: 10
形式電荷: 0
複雑度: 155

実験および物理化学的性質

Density0.922-0.928

Solubility(in ethanol)

Boiling Point160 °C

Refractive Index1.446-1.452

物理化学的性質

沸点: 172.6 · 172.6±10.0 °C(Predicted)
比重(密度): 0.886 · 0.886±0.06 g/cm3(Predicted)
蒸気圧: 0.9 mm · 0.9 mm Hg at 20 (EPI Suite)
FEMA: 3678 · 3678 | ETHYL 2-METHYL-3,4-PENTADIENOATE
闪点: 50 ℃ · 50℃
臭い (Odor): 100 %で。フルーティー · 100.00%で。フルーティートロピカルトゥッティフルッティラミーグリーンストロベリーアーシーベリー
においのタイプ: フルーティーな
水溶解度: 599.2 mg/L · 599.2 mg/L (EPI Suite)
JECFA Number: 353 · 353
InChI: InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3
InChIKey: DDZLNKMWFGDTAX-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C)C=C=C
LogP: 2.02 · 2.02
EPAの化学物質情報: 3 · 3,4-Pentadienoic acid, 2-methyl-, ethyl ester (60523-21-9)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 4 件

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

法規制情報

Regulatory Information · 4 件

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

安全データ

tsca: TSCA listed

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular；Membrane

用途と製造

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information3,4-Pentadienoic acid, 2-methyl-, ethyl ester: ACTIVE

応用分野 · 1 件

説明Ethyl 2-methyl-3,4-pentadienoate (3,4-Pentadienoic acid, 2-methyl-, ethyl ester) is a relatively safe fragrance ingredient. Based on available data, it has no genotoxic, mutagenic, or photoirritation/photosensitization concerns. Its risk quotient (VoU) is < 1 based on its current use (VoU) in Europe and North America (i.e., predicted environmental concentration/predicted no-effect concentration [PEC/PNEC])[1].