2-하이드록시-3-메틸부티르산메틸에스테르

Methyl 2-hydroxy-3-methylbutanoate

HCID 552631

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 17417-00-4
표준 SMILES: COC(=O)C(O)C(C)C
InChIKey: YSGBMDFJWFIEDF-UHFFFAOYSA-N
분자식: C6H12O3
평균 분자량: 132.16 g/mol
단동위원소 질량: 132.07864424

개요

Methyl 2-hydroxy-3-methylbutanoate has been reported in Carica papaya with data available.

이름 및 식별자

우선 이름: Methyl 2-hydroxy-3-methylbutanoate
IUPAC: methyl 2-hydroxy-3-methylbutanoate
현지명: 2-하이드록시-3-메틸부티르산메틸에스테르
영어명: 2-Hydroxy-3-methylbutyric acid methyl ester
분자식: C6H12O3
분자량: 132.16

이름 및 동의어

Methyl 2-hydroxy-3-methylbutanoate17417-00-4Butyric acid, 2-hydroxy-3-methyl-, methyl esterButanoic acid, 2-hydroxy-3-methyl-, methyl esterDTXSID10339010methyl 2-hydroxy-3-methylbutyrateMethyl 3-methyl 2-hydroxybutanoateRefChem:157340DTXCID70290092827-592-0YSGBMDFJWFIEDF-UHFFFAOYSA-NMFCD12964324

이름 더 보기

2-하이드록시-3-메틸부티르산메틸에스테르

21632-23-52-hydroxy-3-methylbutyric acid methyl esterMethyl2-hydroxy-3-methylbutanoateSCHEMBL122885SCHEMBL17434653methyl 2-hydroxy-3-methyl-butanoateAKOS011496122SB47932

데이터베이스 식별자

CAS: 17417-00-4
PubChem CID: 552631
DTXSID: DTXSID10339010
EC Number: 827-592-0
Nikkaji: J100.461A

물성

구조 계산 물성

XLogP: 0.8
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: 98.5

물리화학적 성질

끓는 점: 62 · 62-63 °C(Press: 15 Torr)
밀도: 1.021 · 1.021±0.06 g/cm3(Predicted)
저장 조건: Store at room temperature
산도 계수 (pKa): 12.94 · 12.94±0.20(Predicted)
LogP: 0.314 · 0.314 (est)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.