Methyl 4-(4-methylphenyl)-2,4-dioxobutanoate

HCID 308119

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 39757-29-4
표준 SMILES: COC(=O)C(=O)CC(=O)c1ccc(C)cc1
InChIKey: AINBBVVRYVUFOK-UHFFFAOYSA-N
분자식: C12H12O4
평균 분자량: 220.22 g/mol
단동위원소 질량: 220.07355886

이름 및 식별자

우선 이름: Methyl 4-(4-methylphenyl)-2,4-dioxobutanoate
IUPAC: methyl 4-(4-methylphenyl)-2,4-dioxobutanoate
영어명: Methyl 4-(4-methylphenyl)-2,4-dioxobutanoate
분자식: C12H12O4
분자량: 220.23

이름 및 동의어

39757-29-4methyl 4-(4-methylphenyl)-2,4-dioxobutanoateMethyl 2,4-dioxo-4-(p-tolyl)butanoatemethyl 2,4-dioxo-4-p-tolylbutanoate2,4-Dioxo-4-p-tolyl-butyric acid methyl esterMFCD00220250Methyl 4-methyl-a,g-dioxo-benzenebutanoatebenzenebutanoic acid, 4-methyl-alpha,gamma-dioxo-, methyl estermethyl (2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoateF1727-0237Benzenebutanoic acid, 4-methyl-a,g-dioxo-, methyl esterNSC208705

이름 더 보기

Methyl 4-methyl-α,γ-dioxobenzenebutanoateMethyl 4-methyl-α,γ-dioxobenzenebutanoate4-(4-methylphenyl)-2,4-dioxobutanoic acid methyl ester2,4-diketo-4-(4-methylphenyl)butyric acid methyl esterBenzenebutanoic acid, 4-methyl-α,γ-dioxo-, methyl ester

methyl 4-methylbenzoylpyruvateSCHEMBL3864104DTXSID20308732AINBBVVRYVUFOK-UHFFFAOYSA-NSMSSF-0042405ALBB-026418SBB021369STK299950

데이터베이스 식별자

CAS: 39757-29-4
PubChem CID: 308119
DTXSID: DTXSID20308732
EC Number: 127-294-4

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 60.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 16
형식 전하: 0
복잡도: 287

물리화학적 성질

녹는점: 84 °C · 84 °C
끓는 점: 357 · 357.0±25.0 °C(Predicted)
밀도: 1.175 · 1.175±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 6.22 · 6.22±0.25(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.