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3-Hydroxybutyric acid

3-Hydroxybutyric acid structure

CAS No:
300-85-6
Formula:
C4H8O3
Chemical Name:
3-Hydroxybutyric acid
Synonyms:
Butanoic acid,3-hydroxy-;Butyric acid,3-hydroxy-;3-Hydroxybutanoic acid;β-Hydroxybutyric acid;β-Hydroxy-n-butyric acid;3-Hydroxybutyric acid;β-Hydroxybutanoic acid;(±)-β-Hydroxybutyric acid;DL-β-Hydroxybutyric acid;DL-3-Hydroxybutyric acid;(±)-3-Hydroxybutyric acid;(±)-3-Hydroxybutanoic acid;(±)-3-Hydroxy-n-butyric acid;NSC 3806;625-71-8;2392893-69-3
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

3-Hydroxybutyric acid is a butyric acid substituted with a hydroxyl group in the beta or 3 position.

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 3-hydroxy monocarboxylic acid, a hydroxybutyric acid and an (omega-1)-hydroxy fatty acid. It derives from a butyric acid. It is a conjugate acid of a 3-hydroxybutyrate.|BUTYRIC ACID substituted in the beta or 3 position. It is one of the ketone bodies produced in the liver.

3-Hydroxybutyric acid Basic Attributes

Molecular Weight：

104.1

Exact Mass：

104.10

EC Number：

206-099-9

NSC Number：

3806

HScode：

29181990

Characteristics

PSA：

57.5

XLogP3：

-0.5

Density：

1.2±0.1 g/cm3

Melting Point：

46 °C

Boiling Point：

125-130 °C @ Press: 8 Torr

Flash Point：

121.0±19.1 °C

Refractive Index：

1.455

Water Solubility：

Soluble in water, alcohol, ether

Collision Cross Section：

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

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S37/39

Marks：

Xi:Irritant;

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

(+ -)-3-Hydroxybutyric Acid

3-Hydroxybutyric acid Use and Manufacturing

Manufacturing Info：

Butanoic acid, 3-hydroxy-: ACTIVE

Use Classification：

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

Computed Properties

Molecular Weight:104.10
XLogP3:-0.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:104.047344113
Monoisotopic Mass:104.047344113
Topological Polar Surface Area:57.5
Heavy Atom Count:7
Complexity:69.3
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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