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

概要

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.

名称と識別子

優先名称: 3-Hydroxybutyric Acid
IUPAC: 3-hydroxybutanoic acid
現地名: ポリ(3-ヒドロキシ酪酸)
英語名: POLY(3-HYDROXYBUTYRIC ACID)
分子式: C12H18O6X2
分子量: 104.1

名称と別名

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

名称をさらに表示

ポリ(3-ヒドロキシ酪酸)POLY[(R)-3-HYDROXYBUTYRATE], MW 〜500POLY[(R)-3-HYDROXYBUTYRATE], MW 〜10,000POLY[(R)-3-HYDROXYBUTYRATE], MW 〜5000POLY[(R)-3-HYDROXYBUTYRATE], MW 〜3000POLY(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

データベース識別子

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

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: 7
形式電荷: 0
複雑度: 69.3

実験および物理化学的性質

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 件

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

137.1 Å² [M-H]-

物理化学的性質

融点: 47 · 47-180 °C
比重(密度): 1.2 g/cm3 · 1.2 g/cm3
貯蔵温度: 2 · 2-8°C
外見: powder
色: white to off-white

化学的性質

化学的特性technical grade

安全と法規制

GHS分類

GHS Classification · 6 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 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]

危険有害性情報

Regulatory Information · 2 件

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 件

Skin Irrit. 2 (100%)

安全データ

wgk: 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Mechanism of Action · 1 件

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.