Ethyl 2-methyl-3,4-pentadienoate

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 · 3,4-Pentadienoic acid, 2-methyl-, ethyl ester

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

식별자 및 물리적 특성

CAS No.	60523-21-9
분자식	C8H12O2
평균 분자량	140.18 g/mol
단동위원소 질량	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

화학 및 물리적 성질

XLogP	1.4
극성 표면적	26.3
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	4
무거운 원자 수	10
형식 전하	0
복잡도	155
밀도	0.922-0.9280.886±0.06 g/cm3(Predicted)
용해도	(in ethanol)
끓는 점	160 °C172.6±10.0 °C(Predicted)
굴절률	1.446-1.452
증기압	0.9 mm Hg at 20 (EPI Suite)
FEMA	3678 \| ETHYL 2-METHYL-3,4-PENTADIENOATE
인화점	50℃
냄새	100.00%에서. 프루티 트로피컬 투티 프루티 러미 그린 스트로베리 흙빛 베리
향취 유형	과일 같은
용해도	599.2 mg/L (EPI Suite)
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(분배 계수)	2.02
EPA	3,4-Pentadienoic acid, 2-methyl-, ethyl ester (60523-21-9)

안전 및 규제

GHS 분류	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.
규제 정보	Chemical: 3,4-Pentadienoic acid, 2-methyl-, ethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com.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 등재 상태	TSCA listed
기존화학 물질	KE-13931

용도

개요

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].