3-에톡시-2,2-디메틸-3-옥소프로판산

3-Ethoxy-2,2-dimethyl-3-oxopropanoic acid

HCID 231754

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 5471-77-2
표준 SMILES: CCOC(=O)C(C)(C)C(=O)O
InChIKey: WDWFSABLPAHCPF-UHFFFAOYSA-N
분자식: C7H12O4
평균 분자량: 160.17 g/mol
단동위원소 질량: 160.07355886

이름 및 식별자

우선 이름: 3-Ethoxy-2,2-dimethyl-3-oxopropanoic acid
IUPAC: 3-ethoxy-2,2-dimethyl-3-oxopropanoic acid
현지명: 3-에톡시-2,2-디메틸-3-옥소프로판산
영어명: 3-Ethoxy-2,2-dimethyl-3-oxopropanoic acid
분자식: C7H12O4
분자량: 160.17

이름 및 동의어

3-ethoxy-2,2-dimethyl-3-oxopropanoic acidDTXSID00282849RefChem:501130DTXCID00234000826-212-05471-77-2DIMETHYLMALONIC ACID MONOETHYL ESTERMFCD04003823NSC 284523-ethoxy-3-keto-2,2-dimethyl-propionic acidNSC284523-ethoxy-2,2-dimethyl-3-oxopropanoicacid

이름 더 보기

3-에톡시-2,2-디메틸-3-옥소프로판산3-Ethoxy-2,2-dimethyl-3-oxopropanoic acid-13Propanedioic acid, 2,2-dimethyl-, 1-ethyl esterpropanedioic acid, 2,2-dimethyl-, monoethyl ester

3-Ethoxy-2,2-dimethyl-3-oxo-propanoic acidDimethylmalonsaureathylesterSCHEMBL1299895WDWFSABLPAHCPF-UHFFFAOYSA-NCS-M2955NSC-28452AKOS006279790GS-4383

데이터베이스 식별자

CAS: 5471-77-2
PubChem CID: 231754
DTXSID: DTXSID00282849
EC Number: 826-212-0

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 11
형식 전하: 0
복잡도: 171

물리화학적 성질

끓는 점: 101 · 101-102 °C(Press: 0.5 Torr)
밀도: 1.126 · 1.126±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3 · 3.00±0.36(Predicted)
InChI: InChI=1S/C7H12O4/c1-4-11-6(10)7(2,3)5(8)9/h4H2,1-3H3,(H,8,9)
InChIKey: WDWFSABLPAHCPF-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C)(C)C(O)=O

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.