디메틸(3,3-)펜테온산메틸에스테르

Methyl 3,3-dimethyl-4-pentenoate

HCID 114129CAS 63721-05-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C=CC(C)(C)CC(=O)OC
InChIKey: MKLKDUHMZCIBSJ-UHFFFAOYSA-N
분자식: C8H14O2
평균 분자량: 142.2 g/mol
단동위원소 질량: 142.09937969

이름 및 식별자

우선 이름: Methyl 3,3-dimethyl-4-pentenoate
IUPAC: methyl 3,3-dimethylpent-4-enoate
현지명: 디메틸(3,3-)펜테온산메틸에스테르
영어명: Methyl 3,3-dimethylpent-4-enoate
분자식: C8H14O2
분자량: 142.2

이름 및 동의어

Methyl 3,3-dimethylpent-4-enoate63721-05-1Methyl 3,3-dimethyl-4-pentenoate3,3-Dimethyl-4-pentenoic Acid Methyl Ester4-Pentenoic acid, 3,3-dimethyl-, methyl esterEINECS 264-431-83,3-Dimethyl-4-pentenoic acid, methyl esterDTXSID90281204N16OY62SKPenten-4-oic acid, 3,3-dimethyl, methyl esterDTXCID608120MKLKDUHMZCIBSJ-UHFFFAOYSA-

이름 더 보기

METHYL3,3-DIMETHYL-4-PENTENOATE4-펜텐산,3,3-디메틸-,메틸에스테르디메틸(3,3-)펜테온산메틸에스테르메틸3,3-다이메틸-4-펜텐산염메틸3,3-다이메틸-4-펜텐산염(METHYL3,3-DIMETHYL-4-PENTENOATE)메틸 3,3-다이메틸-4-펜텐오에이트3,3-Dimethyl-4-pentenoic acid methyl-4-pentenoateMethyl Ben PavilionMethyl 3,3-dimethylp3,3-DiMethyl-4-pentenoicChrysanthemum malathion creamMETHYL 3,3-DIMETHL-4-PENTENOATEmethyl 3，3-dimethyl-4-pentenate

EC 264-431-8RefChem:814637264-431-8InChI=1/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3MFCD00075381UNII-4N16OY62SKSCHEMBL502135CHEMBL3182689

데이터베이스 식별자

CAS: 63721-05-1
PubChem CID: 114129
DTXSID: DTXSID9028120
ChEMBL: CHEMBL3182689
UNII: 4N16OY62SK
EC Number: 264-431-8
Nikkaji: J24.710C

물성

구조 계산 물성

XLogP: 2
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: 136

물리화학적 성질

끓는 점: 59 °C · 59°C 4,4mm
밀도: 0.899 · 0.899
굴절률: 1.423 · 1.423
인화점: 107 °F · 107°F
저장 조건: 2 · Storage temp. 2-8°C
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
InChI: InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3
InChIKey: MKLKDUHMZCIBSJ-UHFFFAOYSA-N
SMILES: C(OC)(=O)CC(C)(C)C=C
EPA: 4 · 4-Pentenoic acid, 3,3-dimethyl-, methyl ester (63721-05-1)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

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

Aggregated GHS information provided per 69 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

Chemical: 4-Pentenoic acid, 3,3-dimethyl-, methyl ester

Status: No longer Valid Update: 15-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10433

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

tsca: TSCA listed
ridadr: 3272
HS 번호: 2916199590
risk_code: 10
safety_code: 16
포장분류: III
위험 등급: 3.2
기존화학 물질: KE-11756

화학 및 산업

용도 및 제조

General Manufacturing Information4-Pentenoic acid, 3,3-dimethyl-, methyl ester: ACTIVE

응용 분야

용도3,3-Dimethyl-4-pentenoic acid methyl ester is a useful reactant and has been used in Heck reactions, electrophilic trifluoromethylthiolation of carbonyl compounds and in nickel-catalyzed 1,2-dialkylation of alkenyl carbonyl compounds.