Methyl 3-hydroxy-2-methylpropanoate

HCID 521128

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 42998-03-8
표준 SMILES: COC(=O)C(C)CO
InChIKey: ATCCIZURPPEVIZ-UHFFFAOYSA-N
분자식: C5H10O3
평균 분자량: 118.13 g/mol
단동위원소 질량: 118.06299418

이름 및 식별자

우선 이름: Methyl 3-hydroxy-2-methylpropanoate
IUPAC: methyl 3-hydroxy-2-methylpropanoate
영어명: methyl 3-hydroxy-2-methylpropanoate
분자식: C5H10O3
분자량: 118.13

이름 및 동의어

Methyl 3-hydroxy-2-methylpropanoatePropanoic acid, 3-hydroxy-2-methyl-, methyl esterRefChem:815493815-864-142998-03-8MFCD12194512Methyl (R)-(-)-3-HydroxyisobutyrateMethyl 3-hydroxy-2-methylpropanoate #3-Hydroxyisobutyric acid methyl estermethyl 3-hydroxy-2-methyl-propanoate2-methyl-3-hydroxypropionic acid methyl esterSCHEMBL295130

이름 더 보기

methyl 3-hydroxy-2-methylpropanoate?Racemic required

orb3023429SCHEMBL1515141SCHEMBL2909414DTXSID101377124Methyl3-hydroxy-2-methylpropanoatemethyl 3-hydroxy-2-methylpropionate(+)-Methyl L-|A-hydroxyisobutyrateTN9592

데이터베이스 식별자

CAS: 42998-03-8
PubChem CID: 521128
DTXSID: DTXSID101377124
EC Number: 815-864-1
Nikkaji: J730.436F

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 79

실험 및 물리화학적 성질

Kovats Retention Index · 2건

860

2378

물리화학적 성질

녹는점: 146 °C · 146 °C(Solv: benzene (71-43-2); cyclohexane (110-82-7))
끓는 점: 71 · 71-72 °C(Press: 10 Torr)
밀도: 1.05 · 1.050±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Storage temp. -20°C
산도 계수 (pKa): 14.4 · 14.40±0.10(Predicted)
InChI: InChI=1S/C5H10O3/c1-4(3-6)5(7)8-2/h4,6H,3H2,1-2H3
InChIKey: ATCCIZURPPEVIZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(C)CO

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 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.