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
Sigma-Aldrich-SAFC :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 :¹
at 100.00 %.  
sweet caramel acidic acetoin buttery
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 :
Maximised Survey-derived Daily Intakes (MSDI-EU) :190.00 (μg/capita/day)
 
recommendation for levulinic acid usage levels up to :
 not for fragrance use.
recommendation for levulinic acid 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 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 :
reference : Luebke, William tgsc, (1982)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
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

(odor and/or flavor) blends with :
 acetoin
 acetoin acetate
 acetyl butyryl
 acetyl isobutyryl
 acetyl isovaleryl
 acetyl nonyryl
 acetyl propionyl
 allyl methyl trisulfide
 allyl nonanoate
6-amyl-alpha-pyrone
 amyris wood oil
ortho-anisaldehyde
 benzylidene acetone
isobutyl benzyl carbinol
 butyl butyryl lactate
 butyl lactate
 butyl laevo-lactate
isobutyl methyl ketone
2-butyl thiophene
 butyric acid
2-oxobutyric acid
gamma-butyrolactone
 champaca absolute
 coconut decanone
 creamy lactone
 dairy lactone
delta-decalactone
gamma-decalactone
6-decenoic acid
 diacetyl
1,2-dimethoxybenzene
para-alpha-dimethyl styrene
2,5-dithiahexane
delta-2-dodecenolactone
2-ethyl butyric acid
 ethyl palmitate
 ethyl undecylenate
 ethyl vanillin
 ethyl vanillin isobutyrate
 ethyl vanillin propylene glycol acetal
 farnesyl acetone
laevo-glutamine
 guaiacwood acetates
 guaiacyl acetate
(-)-guaiol
 gurjun balsam oil
 heptanal 2,3-butane diol acetal
(Z)-4-hepten-1-al
(Z)-4-hepten-1-al diethyl acetal
(Z)-4-hepten-1-ol
3-heptyl dihydro-5-methyl-2(3H)-furanone
 ivy dioxolane
 massoia lactone
 methional
 methyl (Z)-5-octenoate
 methyl 2-thiofuroate
6-methyl coumarin
3-methyl crotonic acid
2-methyl heptanoic acid
 methyl laurate
4-methyl octanoic acid
 methyl sandal
dextro,laevo-3-(methyl thio) butanone
3-(methyl thio) methyl thiophene
S-(methyl thio) propionate
 mint lactone
delta-nonalactone
 nonanoic acid
2-nonanol
1-nonen-3-ol
2,4-octadien-1-ol
delta-octalactone
gamma-octalactone
3-octen-2-ol
 octyl 2-furoate
 octyl butyrate
 octyl isobutyrate
 strawberry furanone acetate
delta-tetradecalactone
2-tridecanone
delta-undecalactone
gamma-undecalactone
 undecanoic acid
 vanilla carboxylate
 vanilla cresol
 vanilla oleoresin
 vanillic acid
 vanillin
 vanillyl acetate
 vanillyl alcohol
 vanillyl isobutyrate
 vanillylidene acetone

(odor and/or flavor) used in :
 butterscotch
 caramel
 maple
 skin conditioning
 sugar brown sugar

natural occurrence in :
bread wheat bread
papaya



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