2-히드록시-3,3-디메틸부티르산

Butanoic acid, 2-hydroxy-3,3-dimethyl-

HCID 107211CAS 4026-20-4

부분 구조 검색 유사 구조 찾기

기본 정보

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

이름 및 식별자

우선 이름: Butanoic acid, 2-hydroxy-3,3-dimethyl-
IUPAC: 2-hydroxy-3,3-dimethylbutanoic acid
현지명: 2-히드록시-3,3-디메틸부티르산
영어명: 2-hydroxy-3,3-dimethylbutyric acid
분자식: C6H12O3
분자량: 132.16

이름 및 동의어

2-Hydroxy-3,3-dimethylbutanoic acid2-Hydroxy-3,3-dimethylbutyric acidButanoic acid, 2-hydroxy-3,3-dimethyl-3,3-Dimethyl-2-hydroxybutyric acidUNII-TS4J3KZN8PTS4J3KZN8PEINECS 223-698-0Butyric acid, 2-hydroxy-3,3-dimethyl-J217.840KDTXSID10275543,3-Dimethyl-1-hydroxybutyric acid(RS)-2-HYDROXY-3,3-DIMETHYLBUTANOIC ACID

이름 더 보기

2-히드록시-3,3-디메틸부티르산Trimethyllactic acidtert-Butylglycolic acid

RefChem:122090DTXCID807554(+-)-2-HYDROXY-3,3-DIMETHYLBUTYRIC ACID(+-)-2-HYDROXY-3,3-DIMETHYLBUTANOIC ACIDFWVNWTNCNWRCOU-UHFFFAOYSA-N4026-20-4MFCD000299932-hydroxy-3,3-dimethyl-butanoic acid

데이터베이스 식별자

CAS: 4026-20-4
PubChem CID: 107211
DTXSID: DTXSID1027554
UNII: TS4J3KZN8P
EC Number: 223-698-0
Nikkaji: J217.840K

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 112

물리화학적 성질

녹는점: 191 · 191-191.5℃
끓는 점: 118 ℃ · 118℃ (9 Torr)
밀도: 1.1 · 1.100±0.06 g/cm3(Predicted)
저장 조건: Store at room temperature
산도 계수 (pKa): 3.91 · 3.91±0.27(Predicted)
EPA: 3 · 3,3-Dimethyl-2-hydroxybutyric acid (4026-20-4)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): 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.