Ethyl 2-methyl-3,4-pentadienoate

HCID 62166

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 60523-21-9
표준 SMILES: C=C=CC(C)C(=O)OCC
InChIKey: DDZLNKMWFGDTAX-UHFFFAOYSA-N
분자식: C8H12O2
평균 분자량: 140.18 g/mol
단동위원소 질량: 140.08372962

이름 및 식별자

우선 이름: Ethyl 2-methyl-3,4-pentadienoate
IUPAC: ethyl 2-methylpenta-3,4-dienoate
영어명: Ethyl 2-methyl-3,4-pentadienoate
분자식: C8H12O2
분자량: 140.18

이름 및 동의어

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]

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 155

실험 및 물리화학적 성질

Density0.922-0.928

Solubility(in ethanol)

Boiling Point160 °C

Refractive Index1.446-1.452

물리화학적 성질

끓는 점: 172.6 · 172.6±10.0 °C(Predicted)
밀도: 0.886 · 0.886±0.06 g/cm3(Predicted)
증기압: 0.9 mm · 0.9 mm Hg at 20 (EPI Suite)
FEMA: 3678 · 3678 | ETHYL 2-METHYL-3,4-PENTADIENOATE
인화점: 50 ℃ · 50℃
냄새: 100 %에서 · 100.00%에서. 프루티 트로피컬 투티 프루티 러미 그린 스트로베리 흙빛 베리
냄새 유형: 과일 같은
수용성: 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: 3 · 3,4-Pentadienoic acid, 2-methyl-, ethyl ester (60523-21-9)

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 4건

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%)

규제 정보

Regulatory Information · 4건

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

안전 데이터

tsca: TSCA listed
기존화학 물질: KE-13931

화학 및 산업

약리 정보

Cellular LocationsCytoplasm；Extracellular；Membrane

용도 및 제조

Use Classification · 2건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

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

응용 분야 · 1건

개요Ethyl 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].