2-メチル-3,4-ペンタジエン酸エチル

2-メチル-3,4-ペンタジエン酸エチル · FEMA 3678 · FEMA 3678 USP/EP/BP · berry pentadienoate · ETHYL 2-METHYL-3,4-PENTADIENOATE · ethyl 2-methylpenta-3,4-dienoate · 4-pentadienoicacid,2-methyl-ethylester · 2-Methyl-3,4-pentadienoicacidethylester

https://huagongshe.com/ja/chemical/62166

識別子と物理属性

CAS No.	60523-21-9
分子式	C8H12O2
平均分子量	140.18 g/mol
単同位体質量	140.08372962 g/mol
SMILES	C=C=CC(C)C(=O)OCC
InChIKey	DDZLNKMWFGDTAX-UHFFFAOYSA-N
PubChem CID	62166
ChEBI	CHEBI:195726
EC No.	262-278-1
DTXSID	DTXSID30866813
現地名	2-メチル-3,4-ペンタジエン酸エチル

化学・物理的性質

XLogP	1.4
極性表面積	26.3
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
密度	0.922-0.9280.886±0.06 g/cm3(Predicted)
溶解度	(in ethanol)599.2 mg/L (EPI Suite)
沸点	160 °C172.6±10.0 °C(Predicted)
屈折率	1.446-1.452
蒸気圧	0.9 mm Hg at 20 (EPI Suite)
FEMA	3678 \| ETHYL 2-METHYL-3,4-PENTADIENOATE
引火点	50℃
臭い	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
JECFA Number	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（分配係数）	2.02
EPAの化学物質情報	3,4-Pentadienoic acid, 2-methyl-, ethyl ester (60523-21-9)

安全性と法規制

GHS 分類	WarningH226 (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.
規制情報	Chemical: 3,4-Pentadienoic acid, 2-methyl-, ethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com.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/252353,4-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%)
TSCA 収載状態	TSCA listed

用途

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].