4-(3,4-디메톡시페닐)-4-옥소부티르산

4-(3,4-Dimethoxyphenyl)-4-oxobutanoic acid

HCID 219390

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 5333-34-6
표준 SMILES: COc1ccc(C(=O)CCC(=O)O)cc1OC
InChIKey: BUAYFJKMVBIPKA-UHFFFAOYSA-N
분자식: C12H14O5
평균 분자량: 238.24 g/mol
단동위원소 질량: 238.08412354

이름 및 식별자

우선 이름: 4-(3,4-Dimethoxyphenyl)-4-oxobutanoic acid
IUPAC: 4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
현지명: 4-(3,4-디메톡시페닐)-4-옥소부티르산
영어명: 4-(3,4-DIMETHOXYPHENYL)-4-OXOBUTYRIC ACID
분자식: C12H14O5
분자량: 238.24

이름 및 동의어

4-(3,4-dimethoxyphenyl)-4-oxobutanoic acidRefChem:512866675-326-55333-34-64-(3,4-Dimethoxyphenyl)-4-oxobutyric acid3-(3,4-dimethoxybenzoyl)propionic acidMFCD000332864-(3,4-dimethoxyphenyl)-4-oxo-butanoic acid60890-29-13-veratroylpropionic acidNSC625SCHEMBL1527427

이름 더 보기

4-(3,4-디메톡시페닐)-4-옥소부티르산4-(3,4-dimethoxyphenyl)-4-oxobutanoate3,4-Dimethoxy-γ-oxobenzenebutanoic acid3,4-Dimethoxy-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 3,4-dimethoxy-γ-oxo-

SCHEMBL29923058DTXSID20277070NSC-625AKOS000117614ss-[3,4-Dimethoxybenzoyl]-propionsaure3,4-Dimethoxy-?-oxobenzenebutanoic acid2,3-DIMETHOXYBENZOYLPROPANOIC ACIDAS-65251

데이터베이스 식별자

CAS: 5333-34-6
PubChem CID: 219390
DTXSID: DTXSID20277070
EC Number: 675-326-5
Nikkaji: J1.396.263D

물성

구조 계산 물성

XLogP: 1
극성 표면적: 72.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 17
형식 전하: 0
복잡도: 276

물리화학적 성질

녹는점: 159 · 159-161°C
끓는 점: 432.9 · 432.9±35.0 °C(Predicted)
밀도: 1.211 · 1.211±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 4.51 · 4.51±0.17(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.