하이드록시피바릴산메틸에스테르

Methyl 3-hydroxypivalate

HCID 84152CAS 14002-80-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C(C)(C)CO
InChIKey: KJRFTNVYOAGTHK-UHFFFAOYSA-N
분자식: C6H12O3
평균 분자량: 132.16 g/mol
단동위원소 질량: 132.07864424

이름 및 식별자

우선 이름: Methyl 3-hydroxypivalate
IUPAC: methyl 3-hydroxy-2,2-dimethylpropanoate
현지명: 하이드록시피바릴산메틸에스테르
영어명: Hydroxypivalic acid methyl ester
분자식: C6H12O3
분자량: 132.16

이름 및 동의어

14002-80-3Methyl 3-hydroxy-2,2-dimethylpropanoateMethyl 3-hydroxypivalatePropanoic acid, 3-hydroxy-2,2-dimethyl-, methyl ester3-hydroxy-2,2-dimethylpropionic acid methyl esterDKS6ZV8KFWEINECS 237-805-3AI3-28360DTXSID301612143-HYDROXY-2,2-DIMETHYLPROPANOIC ACID METHYL ESTERRefChem:815517DTXCID0083705

이름 더 보기

하이드록시피바릴산메틸에스테르메틸 3-하이드록시피발레이트MethylHydroxypivalate>Hydroxypivalic acid methyl esterHYDROXY PIVALIC ACID METHYL ESTERSMethyl 2,2-dimethyl-3-hydroxypropanoate

237-805-3Hydroxypivalic Acid Methyl EsterMethyl 2,2-dimethyl-3-hydroxypropionateMethyl HydroxypivalateMFCD00009707Methyl 3-hydroxy-2,2-dimethyl-propanoate2,2-Dimethyl-3-hydroxypropionic Acid Methyl EsterMethyl-2.2-dimethyl-3-hydroxy-propionate

데이터베이스 식별자

CAS: 14002-80-3
PubChem CID: 84152
DTXSID: DTXSID30161214
UNII: DKS6ZV8KFW
EC Number: 237-805-3
Nikkaji: J39.929I

물성

구조 계산 물성

XLogP: 0.3
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: 107

물리화학적 성질

녹는점: -16 °C · -16 °C
끓는 점: 177 · 177-178 °C740 mm Hg(lit.)
밀도: 1.036 g/mL · 1.036 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.428(lit.)
인화점: 169 °F · 169 °F
저장 조건: Sealed in dry,Room Temperature
수용성: 물에 용해됨
물리적 상태: 액체
산도 계수 (pKa): 14.21 · 14.21±0.10(Predicted)
색상: 무색의
InChI: InChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h7H,4H2,1-3H3
InChIKey: KJRFTNVYOAGTHK-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(C)(C)CO

화학적 성질

Clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (50%): 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)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

안전 데이터

wgk: 3
HS 번호: 29181990
risk_code: 36/37/38
safety_code: 26-36/37/39
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

일반 설명Kinetics of decomposition of methyl 2,2-dimethyl-3-hydroxypropionate to methyl isobutyrate and formaldehyde in a static system has been investigated.