tert-부톡시초산

2-(Tert-butoxy)acetic acid

HCID 2760998

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 13211-32-0
표준 SMILES: CC(C)(C)OCC(=O)O
InChIKey: HQLILHPGWSURBT-UHFFFAOYSA-N
분자식: C6H12O3
평균 분자량: 132.16 g/mol
단동위원소 질량: 132.07864424

이름 및 식별자

우선 이름: 2-(Tert-butoxy)acetic acid
IUPAC: 2-[(2-methylpropan-2-yl)oxy]acetic acid
현지명: tert-부톡시초산
영어명: TERT-BUTOXY ACETIC ACID
분자식: C6H12O3
분자량: 132.16

이름 및 동의어

2-(tert-butoxy)acetic acidRefChem:462302674-324-113211-32-0tert-Butoxy acetic acidtert-butoxyacetic acid2-tert-butoxyacetic acid2-[(2-methylpropan-2-yl)oxy]acetic AcidMFCD03452738Acetic acid, 2-(1,1-dimethylethoxy)-o-tert-butyl-glycollic acidAcetic acid, (1,1-dimethylethoxy)-

이름 더 보기

tert-부톡시초산2-tert-Butoxyacetic2-(tert-Butoxy)aceticaci2-(1,1-Dimethylethoxy)acetic acidAcetic acid,2-(1,1-dimethylethoxy)-

SCHEMBL431399(1,1-Dimethylethoxy)acetic acidCCG-352166PS-3095(tert-Butoxy)ethanoic acid(tert-Butoxy)acetic acid2-Tertiary-butoxyacetic acidt-butoxyacetic acid

데이터베이스 식별자

CAS: 13211-32-0
PubChem CID: 2760998
DTXSID: DTXSID20375469
EC Number: 674-324-1
Nikkaji: J1.429.756A

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 101

물리화학적 성질

녹는점: -5 °C · -5 °C
끓는 점: 104 · 104-106 °C(Press: 12 Torr)
밀도: 1.027 · 1.027±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 3.55 · 3.55±0.10(Predicted)
색상: Light yellow part liquid/part
InChI: InChI=1S/C6H12O3/c1-6(2,3)9-4-5(7)8/h4H2,1-3H3,(H,7,8)
InChIKey: HQLILHPGWSURBT-UHFFFAOYSA-N
SMILES: C(O)(=O)COC(C)(C)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.