levulinic acid
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IUPAC name :4-oxopentanoic acid
InChI :InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKey :JOOXCMJARBKPKM-UHFFFAOYAR
SMILES :CC(=O)CCC(=O)O
cas number :123-76-2
(EINECS) number :204-649-2
beilstein number :0506796
fema number :2627
coe number :23
jecfa number :606
fl. number :08.023
molar refractivity :26.80 ± 0.3 cm3
parachor :257.9 ± 4.0 cm3
index of refraction :1.434 ± 0.02
surface tension :39.6 ± 3.0 dyne/cm
density :1.129 ± 0.06 g/cm3
polarizability :10.62 ± 0.5 10-24cm3
XlogP : -0.40
molecular weight : 116.1152200 (IUPAC)
formula :C5 H8 O3
BioActivity Analysis :70155
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Advanced Biotech :levulinic acid
99% min. natural
Odor:  Whiskey
Fleurchem :levulinic acid
natural
Inoue :LEVULINIC ACID
Penta :levulinic acid
SAFC Global® :Levulinic acid
≥97%, FG, Kosher
Odor:  wine-like
Vigon :Levulinic Acid
Odor:  MILD CARAMELLIC ODOR-ALMOST ODORLESS
organoleptics :
odor type :caramellic
odor strength :medium
odor description:
at 100.00 %.  		sweet caramel acidic acetoin buttery
Luebke, William tgsc, (1982)
odor description:
Sweet, guaiacol-like, creamy, acidic and slight vanillin-like
Mosciano, Gerard P&F 14, No. 6, 47, (1989)
taste description:
at 70.00 ppm.  		Acidic, sweet, creamy and slight dairy
Mosciano, Gerard P&F 14, No. 6, 47, (1989)
substantivity :400  Hour(s)
properties :
appearence :yellow to brown clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.13600 to 1.14200 @ 25.00 °C.
pounds per gallon - calc. : 9.453 to 9.503
refractive index :1.44000 to 1.44500 @ 20.00 °C.
melting point : 30.00 to 33.00 °C. @ 760.00 mm Hg
boiling point : 245.00 to 246.00 °C. @ 760.00 mm Hg
vapor pressure :1.00000 mm/Hg @ 102.00 °C.
flash point : 280.00  °F.  TCC  ( 137.78 °C. )
logP (o/w) : -0.49
safety :
most important hazard(s) :Xn - Harmful.
  R 22 - Harmful if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Oral-Rat    1850.00  mg/kg
(Moreno, 1977j)

Intraperitoneal-Mouse    450.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :190.00 (μg/capita/day)
 
recommendation for levulinic acid fragrance usage levels up to :
 not for fragrance use.
recommendation for levulinic acid flavor usage levels up to :
  70.0000 ppm in the flavor.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Cancer Citations :Search
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
4-oxopentanoic acid
(EINECS) number :204-649-2
RTECS :OI1575000 for cas# 123-76-2
chemidplus :000123762
EPA Substance Registry Services :123-76-2
dtp/nci :3716
references :
 
4-oxopentanoic acid
fl. number :08.023
jecfa number :606
NIST Chemistry WebBook :570494075
pubchem :173312
Cosmetics :
Cosmetic uses : perfuming agents
skin conditioning
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 acetopropionic acid
3-acetyl propionic acid
beta-acetyl propionic acid
3-acetyl propionsaeure
 acidum laevulinicum
3-ketobutane-1-carboxylic acid
 laevulic acid
 laevulinic acid
 levulic acid
4-oxopentanoic acid
gamma-oxopentanoic acid
4-ketovaleric acid
4-oxovaleric acid
gamma-ketovaleric acid
soluble in :
 alcohol
 oils
 water, 675000 mg/L @ 25C
insoluble in :
 paraffin oil
potential blenders :    note
 acetoinFL/FR
 acetoin acetateFL/FR
 acetyl butyrylFL/FR
 acetyl isobutyrylFL/FR
 acetyl isovalerylFL
 acetyl nonyrylFL/FR
 acetyl propionylFL/FR
 allyl methyl trisulfideFL
 allyl nonanoateFL/FR
6-amyl-alpha-pyroneFL/FR
 amyris wood oilFL/FR
ortho-anisaldehydeFL/FR
 benzylidene acetoneFL
isobutyl benzyl carbinolFL/FR
 butyl butyryl lactateFL/FR
 butyl lactateFL/FR
 butyl laevo-lactateFL/FR
isobutyl methyl ketoneFL/FR
2-butyl thiopheneFL
 butyric acidFL
2-oxobutyric acidFL
gamma-butyrolactoneFL/FR
 champaca absoluteFR
 coconut decanoneFR
 creamy lactoneFL/FR
 dairy lactoneFL/FR
delta-decalactoneFL/FR
gamma-decalactoneFL/FR
6-decenoic acidFL
 diacetylFL
1,2-dimethoxybenzeneFL/FR
para-alpha-dimethyl styreneFL/FR
2,5-dithiahexaneFL
delta-2-dodecenolactoneFL/FR
2-ethyl butyric acidFL/FR
 ethyl palmitateFL/FR
 ethyl undecylenateFL/FR
 ethyl vanillinFL/FR
 ethyl vanillin isobutyrateFL/FR
 ethyl vanillin propylene glycol acetalFL/FR
 farnesyl acetoneFL/FR
laevo-glutamineCS
 guaiacwood acetatesFR
 guaiacyl acetateFL/FR
(-)-guaiolFR
 gurjun balsam oilFR
 heptanal 2,3-butane diol acetalFL
(Z)-4-hepten-1-alFL/FR
(Z)-4-hepten-1-al diethyl acetalFL/FR
(Z)-4-hepten-1-olFL/FR
3-heptyl dihydro-5-methyl-2(3H)-furanoneFL/FR
 ivy dioxolaneFR
 massoia lactoneFL
 methionalFL
 methyl (Z)-5-octenoateFL
 methyl 2-thiofuroateFL
6-methyl coumarinFL
3-methyl crotonic acidFL
2-methyl heptanoic acidFL/FR
 methyl laurateFL/FR
4-methyl octanoic acidFL
 methyl sandalFR
dextro,laevo-3-(methyl thio) butanoneFL
3-(methyl thio) methyl thiopheneFL
S-(methyl thio) propionateFL
 mint lactoneFL/FR
delta-nonalactoneFL/FR
 nonanoic acidFL
2-nonanolFL/FR
1-nonen-3-olFL/FR
2,4-octadien-1-olFL/FR
delta-octalactoneFL/FR
gamma-octalactoneFL/FR
3-octen-2-olFL/FR
 octyl 2-furoateFL
 octyl butyrateFL/FR
 octyl isobutyrateFL/FR
 strawberry furanone acetateFL/FR
delta-tetradecalactoneFL/FR
2-tridecanoneFL/FR
delta-undecalactoneFL/FR
gamma-undecalactoneFL/FR
 undecanoic acidFL/FR
 vanilla carboxylateFL/FR
 vanilla cresolFR
 vanilla oleoresinFL/FR
 vanillic acidFL/FR
 vanillinFL/FR
 vanillyl acetateFL/FR
 vanillyl alcoholFL/FR
 vanillyl isobutyrateFL/FR
 vanillylidene acetoneFL/FR
potential uses :
 butterscotch
 caramel
 maple
 skin conditioning
 sugar brown sugar
natural occurrence in :    note
 bread wheat bread  
 papaya  

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