카르밤산,(1-메틸-2-옥소에틸)-,1,1-디메틸에틸에스테르(9CI)

tert-butyl N-(1-oxopropan-2-yl)carbamate

HCID 545705CAS 114857-00-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C=O)NC(=O)OC(C)(C)C
InChIKey: OEQRZPWMXXJEKU-UHFFFAOYSA-N
분자식: C8H15NO3
평균 분자량: 173.21 g/mol
단동위원소 질량: 173.10519334

이름 및 식별자

우선 이름: tert-butyl N-(1-oxopropan-2-yl)carbamate
IUPAC: tert-butyl N-(1-oxopropan-2-yl)carbamate
현지명: 카르밤산,(1-메틸-2-옥소에틸)-,1,1-디메틸에틸에스테르(9CI)
영어명: Carbamic acid, (1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester (9CI)
분자식: C8H15NO3
분자량: 173.21

이름 및 동의어

tert-butyl N-(1-oxopropan-2-yl)carbamateRefChem:895389848-557-6tert-Butyl (1-oxopropan-2-yl)carbamate114857-00-0(1-Methyl-2-oxoethyl)carbamic acid tert-butyl esterBoc-Ala-AldehydeN-Boc-aminopropanalN-Boc-2-aminopropanalMFCD12031700Carbamic acid, (1-methyl-2-oxoethyl)-, 1,1-dimethylethyl esterCarbamic acid, N-(1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester

이름 더 보기

카르밤산,(1-메틸-2-옥소에틸)-,1,1-디메틸에틸에스테르(9CI)N-Boc-DL-alaninaltert-Butyl (1-oxopropan-2-yl)N-(1-Methyl-2-oxoethyl)-carbamic acid tert-butyl esterCarbamic acid, (1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester (9CI)

(1-Methyl-2-oxo-ethyl)-carbamic acid tert-butyl estern-boc-l-alaninaltert-butyl 1-oxopropan-2-ylcarbamateN-Boc-amino-propanal2-(tert-butoxycarbonylamino)propionaldehydeN-Boc-2-aminopropionaldehydeSCHEMBL963465SCHEMBL2401751

데이터베이스 식별자

CAS: 114857-00-0
PubChem CID: 545705
DTXSID: DTXSID20337966
EC Number: 848-557-6
Nikkaji: J858.298J

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 55.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 83.5 · 83.5-84.5 °C(Solv: hexane (110-54-3))
끓는 점: 248.5 · 248.5±23.0 °C(Predicted)
밀도: 1.015 · 1.015
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): 11.43 · 11.43±0.46(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.