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

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Grundinformationen

CAS: 4026-18-0
Standard-SMILES: CC(C)C(O)C(=O)O
InChIKey: NGEWQZIDQIYUNV-UHFFFAOYSA-N
Summenformel: C5H10O3
Durchschnittliche Molmasse: 118,13 g/mol
Monoisotopische Masse: 118,06299418

Überblick

2-hydroxy-3-methylbutyric acid is a valine derivative that is valine in which the amino group has been replaced by a hydroxy group.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.

Namen und Bezeichner

Bevorzugter Name: (+-)-2-Hydroxyisovaleric acid
IUPAC: 2-hydroxy-3-methylbutanoic acid
Lokaler Name: (±)-2-Hydroxy-3-methylbuttersure
Englischer Name: DL -ALPHA-HYDROXYISOVALERIC ACID
Summenformel: C5H10O3
Molmasse: 118.1311

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 87,7

Experimentelle und physikochemische Eigenschaften

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)]

Physikochemische Eigenschaften

LogP: 0.18 · 0.180 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.