CAS 4026-18-0 (+-)-2-Hydroxyisovaleric acid (HCID 99823)

基本情報

CAS: 4026-18-0
標準SMILES: CC(C)C(O)C(=O)O
InChIKey: NGEWQZIDQIYUNV-UHFFFAOYSA-N
分子式: C5H10O3
平均分子量: 118.13 g/mol
単同位体質量: 118.06299418

概要

2-hydroxy-3-methylbutyric acid is a valine derivative that is valine in which the amino group has been replaced by a hydroxy group. It has a role as a human metabolite. It is functionally related to an isovaleric acid. It is a conjugate acid of a 2-hydroxy-3-methylbutyrate.

名称と識別子

優先名称: (+-)-2-Hydroxyisovaleric acid
IUPAC: 2-hydroxy-3-methylbutanoic acid
英語名: DL -ALPHA-HYDROXYISOVALERIC ACID
分子式: C5H10O3
分子量: 118.1311

名称と別名

2-Hydroxy-3-methylbutanoic acid2-Hydroxy-3-methylbutyric acid4026-18-02-Hydroxyisovaleric acidButanoic acid, 2-hydroxy-3-methyl-3-Methyl-2-hydroxybutyric acid02X1W97FWNNSC-227884CHEBI:60645DTXSID10863305RefChem:473463DTXCID20203834

名称をさらに表示

DL -ALPHA-HYDROXYISOVALERIC ACID(?-2-hydroxy-3-methylbutyric acid

(+-)-2-HYDROXYISOVALERIC ACID223-697-5600-37-3alpha-hydroxyisovaleric acidD-Valic acid2-Oxyisovaleric acidDL-2-Hydroxyisovaleric acidMFCD00004242

データベース識別子

CAS: 4026-18-0、600-37-3
PubChem CID: 99823
DTXSID: DTXSID10863305
ChEMBL: CHEMBL1162479
ChEBI: CHEBI:60645
UNII: 02X1W97FWN
EC Number: 209-994-2、223-697-5
Nikkaji: J217.839G

物性

構造計算による物性

XLogP: 0.5
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 8
形式電荷: 0
複雑度: 87.7

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]

Solubility350 mg/mL

Physical DescriptionSolid

Collision Cross Section118.65 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

LogP: 0.18 · 0.180 (est)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.