메틸2,5-디메틸-3-푸로에이트

3-Furancarboxylic acid, 2,5-dimethyl-, methyl ester

HCID 80248CAS 6148-34-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cc(C)oc1C
InChIKey: MNFOIGQBJZVPCS-UHFFFAOYSA-N
분자식: C8H10O3
평균 분자량: 154.16 g/mol
단동위원소 질량: 154.06299418

이름 및 식별자

우선 이름: 3-Furancarboxylic acid, 2,5-dimethyl-, methyl ester
IUPAC: methyl 2,5-dimethylfuran-3-carboxylate
현지명: 메틸2,5-디메틸-3-푸로에이트
영어명: Methyl 2,5-dimethyl-3-furoate
분자식: C8H10O3
분자량: 154.16

이름 및 동의어

3-Furancarboxylic acid, 2,5-dimethyl-, methyl esterRefChem:5021036148-34-1Methyl 2,5-dimethyl-3-furoateMethyl 2,5-dimethylfuran-3-carboxylateMethyl 2,5-dimethyl-3-furancarboxylateMFCD00010303SCHEMBL3179093DTXSID202104422,5-dimethylfuran-3-carboxylic acid methyl esterAKOS000120253Methyl2,5-dimethylfuran-3-carboxylate

이름 더 보기

메틸2,5-디메틸-3-푸로에이트2,5-Dimethyl-3-furancarboxylic acid methyl ester

BS-29116SY303283Methyl 2,5-dimethylfuran-3-carboxylic acidZ19023124EINECS 228-155-13-Furoic acid, 2,5-dimethyl-, methyl esterA899823MLS004257376

데이터베이스 식별자

CAS: 6148-34-1
PubChem CID: 80248
DTXSID: DTXSID20210442
EC Number: 228-155-1
Nikkaji: J100.170A

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 39.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 155

물리화학적 성질

끓는 점: 198 °C · 198 °C(lit.)
밀도: 1.037 g/mL · 1.037 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.475(lit.)
인화점: 177 °F · 177 °F
저장 조건: Store at room temperature
BRN: 116271 · 116271
InChI: 1S/C8H10O3/c1-5-4-7(6(2)11-5)8(9)10-3/h4H,1-3H3
InChIKey: MNFOIGQBJZVPCS-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(C)oc1C
LogP: 2.19 · 2.190 (est)

안전 및 규제

유해성 정보

Regulatory InformationChemical: 3-Furancarboxylic acid, 2,5-dimethyl-, methyl ester

안전 데이터

wgk: 3
HS 번호: 2932190090
safety_code: 23-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Methyl 2,5-dimethyl-3-furoate is a reactant used in the new furan annulation via palladium-catalyzed reaction of 2-alkynyl carbonates or 2-(1-alkynyl)oxiranes with β-keto esters.