CAS 26063-00-3 3-Hydroxybutyric Acid (HCID 441)

Überblick

3-hydroxybutyric acid is a straight-chain 3-hydroxy monocarboxylic acid comprising a butyric acid core with a single hydroxy substituent in the 3- position; a ketone body whose levels are raised during ketosis, used as an energy source by the brain during fasting in humans. Also used to synthesise biodegradable plastics. It has a role as a human metabolite. It is a hydroxybutyric acid, a 3-hydroxy monocarboxylic acid and an (omega-1)-hydroxy fatty acid. It is functionally related to a butyric acid. It is a conjugate acid of a 3-hydroxybutyrate.

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxybutyric Acid
IUPAC: 3-hydroxybutanoic acid
Englischer Name: POLY(3-HYDROXYBUTYRIC ACID)
Summenformel: C12H18O6X2
Molmasse: 104.1

Namen und Synonyme

3-hydroxybutyric acid3-hydroxybutanoic acid300-85-6Butanoic acid, 3-hydroxy-beta-Hydroxybutyric acid3 HBA3-Hydroxybuttersaeurebeta-HydroxybuttersaeureDL-beta-Hydroxybutyric acidbeta-Hydroxy-n-butyric acid3-hydroxy-butanoic acidbeta-hydroxy-butyrate

Weitere Namen anzeigen

POLY(3-HYDROXYBUTYRATE)Poly(a-hydroxybutyrate)poly-beta-hydroxybutyratePoly(3-hydroxyvalericacid)Poly-β-Hydroxybutyric AcidPOLY(3-HYDROXYBUTYRIC ACID)Poly[(R)-3-hydroxybutyrate]Poly-beta-hydroxybutyric acidPOLY[(-)3-HYDROXYBUTYRIC ACID]POLY(3-HYDROXYBUTYRATE) OLIGOMER

(1)-3-Hydroxybutyric acidHydroxybutyric acid, dl-NSC-3806TZP1275679CHEBI:20067DTXSID608595113 Hydroxybutyric Acidbeta Hydroxybutyric Acid

Datenbank-Bezeichner

CAS: 26063-00-3、300-85-6、625-71-8
PubChem CID: 441
DTXSID: DTXSID60859511
ChEMBL: CHEMBL1162496
ChEBI: CHEBI:20067
UNII: TZP1275679
EC Number: 206-099-9、210-908-0
Nikkaji: J4.451B、J507J

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: 7
Formalladung: 0
Komplexität: 69,3

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

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

SpringerMaterials PropertiesChemical shift

Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)

Physical DescriptionHygroscopic liquid; [Merck Index] Clear, colorless to light yellow viscous liquid; Hygroscopic; [Acros Organics MSDS]

Collision Cross Section · 2 Einträge

137.54 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

137.1 Å² [M-H]-

Physikochemische Eigenschaften

Schmelzpunkt: 47 · 47-180 °C
Dichte: 1.2 g/cm3 · 1.2 g/cm3
storage temp.: 2 · 2-8°C
Aggregatzustand: powder
Farbe: white to off-white

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Butanoic acid, 3-hydroxy-

3-Hydroxybutyric acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards SummaryAn irritant; [Acros Organics MSDS] See Butyric acid.

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Mechanism of Action · 1 Eintrag

Beta-hydroxybutyrate is a small molecule endogenous ketone body and metabolite synthesized in the liver from fatty acids. It is an energy carrier that moves energy from the liver to the peripheral tissues in times when glucose supply is too low for the energetic needs of the body. This ketone body has also been seen to have cellular signaling functions that link the outside environment to cellular function and epigenetic gene regulation. Beta-hydroxybutyrate has potential applications in a variety of diseases and human aging and is currently being investigated against COVID-19.