2-부틸-1H-이미다졸-4-카브알데히드

2-Butyl-5-formylimidazole

HCID 2735671CAS 68282-49-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCCCc1ncc(C=O)[nH]1
InChIKey: PTHGVOCFAZSNNA-UHFFFAOYSA-N
분자식: C8H12N2O
평균 분자량: 152.19 g/mol
단동위원소 질량: 152.094963

이름 및 식별자

우선 이름: 2-Butyl-5-formylimidazole
IUPAC: 2-butyl-1H-imidazole-5-carbaldehyde
현지명: 2-부틸-1H-이미다졸-4-카브알데히드
영어명: 2-Butyl-1H-imidazole-4-carbaldehyde
분자식: C8H12N2O
분자량: 152.19

이름 및 동의어

68282-49-52-butyl-1H-imidazole-5-carboxaldehyde2-butyl-5-formylimidazole2-Butyl-4-formylimidazole1H-Imidazole-4-carboxaldehyde, 2-butyl-1H-Imidazole-5-carboxaldehyde, 2-butyl-2-N-Butyl-4-imidazolecarboxaldehyde2-N-Butyl-5-imidazolecarboxaldehydeU12G73SQSXDTXSID50218431RefChem:468121DTXCID70140922

이름 더 보기

2-부틸-1H-이미다졸-4-카브알데히드2-Butyl-5-formyl imidazole2-Butyl-4-imidazoylformaldehyde2-n-Butyl-5-formyl-1H-imidazole2-butyl-5-iMidazolyl forMaldehyde2-BUTYL-3H-IMIDAZOLE-4-CARBALDEHYDE

614-393-72-Butyl-1H-imidazole-4-carbaldehyde2-butyl-1H-imidazole-5-carbaldehyde2-Butylimidazole-4-carboxaldehyde2-Butyl-4-imidazolyl formaldehydeMFCD01075030SCHEMBL6332132-n-butyl-1H-imidazole-4-carbaldehyde

데이터베이스 식별자

CAS: 68282-49-5
PubChem CID: 2735671
DTXSID: DTXSID50218431
UNII: U12G73SQSX
EC Number: 614-393-7
Nikkaji: J921.057A

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 11
형식 전하: 0
복잡도: 127

물리화학적 성질

녹는점: 117 · 117-120°C
끓는 점: 359.1 · 359.1±15.0 °C(Predicted)
밀도: 1.099 · 1.099±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 11.58 · 11.58±0.10(Predicted)
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10)
InChIKey: PTHGVOCFAZSNNA-UHFFFAOYSA-N
SMILES: C1(CCCC)NC(C=O)=CN=1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H317 (92.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Sens. 1 (92.3%)

안전 데이터

wgk: WGK 3
HS 번호: 2933998090
risk_code: 36/37/38-43
hazard_code: Xi
safety_code: 26-37/39-36/37
위험 참고 사항: Irritant
Hazard Classifications: Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

개요2-Butyl-1H-imidazole-4-carbaldehyde appears as a colourless to pale yellow liquid with a strong, pungent odour. The basic structure of 2-Butyl-1H-imidazole-4-carbaldehyde consists of a butyl group attached to an imidazole ring, with a carbaldehyde functional group. This compound is soluble in organic solvents but insoluble in water.