1-Methylcyclopropanecarboxylic acid

HCID 81326CAS 6914-76-7

기본 정보

표준 SMILES: CC1(C(=O)O)CC1
InChIKey: DIZKLZKLNKQFGB-UHFFFAOYSA-N
분자식: C5H8O2
평균 분자량: 100.12 g/mol
단동위원소 질량: 100.05242949

이름 및 식별자

우선 이름: 1-Methylcyclopropanecarboxylic acid
IUPAC: 1-methylcyclopropane-1-carboxylic acid
영어명: 1-METHYLCYCLOPROPANE-1-CARBOXYLIC ACID
분자식: C5H8O2
분자량: 100.12

이름 및 동의어

1-Methylcyclopropane-1-carboxylic acid6914-76-71-Methylcyclopropanecarboxylic acidCyclopropanecarboxylic acid, 1-methyl-EINECS 230-020-7DIZKLZKLNKQFGB-UHFFFAOYSA-DTXSID50219201RefChem:76381DTXCID30141692230-020-7DIZKLZKLNKQFGB-UHFFFAOYSA-NInChI=1/C5H8O2/c1-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7)

이름 더 보기

opropanecarboxyLCarboxy-1-methylcyclopropane1-Methylcyclopropancarbonsure1-Carboxy-1-methylcyclopropane1-methyl cyclopropyl carboxylic acid1-METHYLCYCLOPROPAN-1-CARBOXYLIC ACID

1-Methyl-cyclopropanecarboxylic acidMFCD000012901-methylcyclopropanoic acidCHEMBL45168371-METHYLCYCLOPROPANE-1-CARBOXYLICACIDSCHEMBL113962GTPL6500SCHEMBL3142908

데이터베이스 식별자

CAS: 6914-76-7
PubChem CID: 81326
DTXSID: DTXSID50219201
ChEMBL: CHEMBL4516837
EC Number: 230-020-7
Nikkaji: J208.733B

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 7
형식 전하: 0
복잡도: 103

물리화학적 성질

녹는점: 30 · 30-32 °C (lit.)
끓는 점: 183 · 183-185 °C (lit.)
밀도: 1.283 · 1.283
굴절률: 1.483 · 1.483
인화점: 184 °F · 184 °F
저장 조건: Sealed in dry,Room Temperature
수용성: 물에 약간 용해됨
물리적 상태: powder to lump to clear liquid
산도 계수 (pKa): 4.87 · 4.87±0.20(Predicted)
색상: White or Colorless to Almost white or Almost colorless
BRN: 2039384 · 2039384
InChI: InChI=1S/C5H8O2/c1-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7)
InChIKey: DIZKLZKLNKQFGB-UHFFFAOYSA-N
SMILES: C1(C)(C(O)=O)CC1
LogP: 0.62 · 0.620 (est)

화학적 성질

Colorless crystalline

안전 및 규제

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 29162090
risk_code: 34-50/53-36-25
hazard_code: C,N,T
safety_code: 26-27-36/37/39-45-61-60
포장분류: III
위험 등급: 8
위험 참고 사항: Corrosive
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 1건

용도1-Methylcyclopropanecarboxylic acid was used in the structure-activity studies of small carboxylic acids (SCAs). It was also used in the identification of selective orthosteric ligands for both free fatty acid receptor 2 (FFA2) and free fatty acid receptor 3 (FFA3).