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123-76-2

123-76-2 structural image
Product Name: Levulinic acid
Formula: C5H8O3
Synonyms: 4-Oxopentanoic acid;4-Oxopentanoic acid, 4-Oxovalerianic acid;4-Oxovaleric acid;Levulinic acid
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Pellets or Large Crystals, Liquid
Boiling Point 245.5 °C
Melting Point 33 °C
Solubility soluble in water, alcohol, and oil
Density 1.136-1.147 (20°)
LogP -0.49
Refractive Index 1.439-1.445
Dissociation Constants 4.64 (at 18 °C)
Kovats Retention Index 1065.8
Chemical Classes Other Classes -> Organic Acids

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Corrosion
Corrosives
GHS05

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
H317:Sensitisation, Skin
H318:Serious eye damage/eye irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 116.11 g/mol
XLogP3 -0.5
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 3
Exact Mass 116.047344113 g/mol
Monoisotopic Mass 116.047344113 g/mol
Topological Polar Surface Area 54.4 Ų
Heavy Atom Count 8
Formal Charge 0
Complexity 106
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

4-oxopentanoic acid is an oxopentanoic acid with the oxo group in the 4-position. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an oxopentanoic acid. It is a conjugate acid of a 4-oxopentanoate.