4-oxopentanoic acid

CAS No. 123-76-2

Formula: C5H8O3
Basic Info

Levulinic acid, or 4-oxopentanoic acid, is an organic compound with the formula CH3C(O)CH2CH2CO2H. It is classified as a keto acid. This white crystalline solid is soluble in water and polar organic solvents. It is derived from degradation of cellulose and is a potential precursor to biofuels.

Formula
C5H8O3
Molecular Weight
116.115
Exact Mass
116.047
LogP
0.4402
PSA
54.37
Synonyms

laevulinic acid

Levulinic acid

4-Oxovaleric Acid

4-Oxopentanoic acid,4-Oxovaleric acid

Pentanoic acid, 4-oxo-

3-Acetylpropionic Acid

4-Oxopentanoic acid

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Properties
Appearance & Physical State
clear yellowish liquid after melting
Density
1.13
Boiling Point
245-246ºC
Melting Point
33-35ºC
Flash Point
137ºC
Refractive Index
1.4396-1.4426
Stability
Stable at room temperature in closed containers under normal storage and handling conditions. May decompose when exposed to light.
Storage Condition
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from light.
Vapor Pressure
1 mm Hg ( 102 °C)
Safety Info
RTECS
OI1575000
Safety Statements
S26-S36/37/39-S45
WGK Germany
3
Risk Statements
R22; R34
HS Code
2915509000
RIDADR
UN 3261
Hazard Class
8
Packing Group
III
Hazard Codes
Spectrum
NMR Spectrum 1H NMR : 400 MHz in CDCl3
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IR Spectrum IR : liquid film
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Mass Spectrum Mass spectrum (electron ionization)
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Analysis Methods
Van Den Dool and Kratz RI, non-polar column, custom temperature program
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Column Shape
Capillary
Active Phase(℃)
HP-5MS
Retention index
1063.2
Temperature Control
Method
custom temperature program
Comments
30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)
Reference
Andriamaharavo, N.R.Retention Data. NIST Mass Spectrometry Data Center.NIST Mass Spectrometry Data Center, 2014.
Normal alkane RI, polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
RTX-Wax
Retention index
2317.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.5 μm, He, 40. C @ 5. min, 10. K/min, 220. C @ 10. min
Reference
Prososki, R.A.Etzel, M.R.Rankin, S.A.Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powderJ. Dairy Sci.2007, 90, 2, 523-531.
Normal alkane RI, polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-Wax
Retention index
2312.
Temperature Control
Method
temperature ramp
Comments
60. m/0.25 mm/0.25 μm, He, 2. K/min; T<sub>start</sub>: 40. C; T<sub>end</sub>: 200. C
Reference
Wei, A.Mura, K.Shibamoto, T.Antioxidative activity of volatile chemicals extracted from beerJ. Agric. Food Chem.2001, 49, 8, 4097-4101.
Normal alkane RI, polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
Carbowax 20M
Retention index
2340.
Temperature Control
Method
temperature ramp
Comments
50. C @ 30. min, 1. K/min, 170. C @ 60. min; Column length: 150. m; Column diameter: 0.64 mm
Reference
Buttery, R.G.Ling, L.C.Teranishi, R.Mon, T.R.Insect attractants: volatiles of hydrolizyed protein insect baitsJ. Agric. Food Chem.1983, 31, 4, 689-692.

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