pyruvaldehyde
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IUPAC name :2-oxopropanal
InChI :InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3
InChIKey :AIJULSRZWUXGPQ-UHFFFAOYAZ
SMILES :CC(=O)C=O
cas number :78-98-8
(EINECS) number :201-164-8
beilstein number :0906750
fema number :2969
coe number :105
jecfa number :937
fl. number :07.001
molar refractivity :16.16 ± 0.3 cm3
parachor :165.4 ± 4.0 cm3
index of refraction :1.364 ± 0.02
surface tension :27.1 ± 3.0 dyne/cm
density :0.994 ± 0.06 g/cm3
polarizability :6.40 ± 0.5 10-24cm3
XlogP : -0.40
molecular weight : 72.0626600 (IUPAC)
formula :C3 H4 O2
BioActivity Analysis :119143
NMR Predictor :Predict
 
 
export tariff code :2914.49.5000
fda reg :172.515
Suppliers :
Penta :pyruvaldehyde
SAFC Global® :Pyruvaldehyde solution
40 wt. % in H2O
Odor:  caramel
organoleptics :
odor type :caramellic
odor strength :medium ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in propylene glycol.  		sweet acidic ethereal brown rum
odor description:
Sweet, acidic, etherial, brown, with a rummy nuance
Mosciano, Gerard P&F 17, No. 5, 127, (1992)
taste description:
at 0.10 %.  		Sweet, caramellic with a dairy creamy nuance
Mosciano, Gerard P&F 17, No. 5, 127, (1992)
properties :
appearence :yellow clear viscous liquid
assay : 95.00 to 100.00 %   
additional assay information :polymerizes readly
Food Chemicals Codex Listed :No
specific gravity :1.04100 to 1.04800 @ 25.00 °C.
pounds per gallon - calc. : 8.662 to 8.720
refractive index :1.39900 to 1.40600 @ 20.00 °C.
boiling point : 72.00 °C. @ 760.00 mm Hg
acid value : 10.00  max.  KOH/g
vapor pressure :26.70000 mm/Hg @ 25.00 °C.
flash point : 36.00  °F.  TCC  ( 2.22 °C. )
logP (o/w) : -1.50
safety :
most important hazard(s) :Xn - Harmful.
  R 11 - Highly flammable.
R 22 - Harmful if swallowed.
R 36 - Irritating to eyes.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    1165.00  mg/kg
Ecotoxicology and Environmental Safety. Vol. 2, Pg. 369, 1978.

intravenous-Mouse    252.00  mg/kg
Cesko-Slovenska Farmacie. Vol. 15, Pg. 300, 1966.

Intraperitoneal-Mouse    179.00  mg/kg

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :99.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :3.00 (μg/capita/day)
Structure Class :I
 
recommendation for pyruvaldehyde fragrance usage levels up to :
 not for fragrance use.
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
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
EPA GENetic TOXicology :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
2-oxopropanal
(EINECS) number :201-164-8
RTECS :UZ0700000 for cas# 78-98-8
chemidplus :000078988
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :78-98-8
dtp/nci :79019
references :
 
2-oxopropanal
fl. number :07.001
jecfa number :937
NIST Chemistry WebBook :3360114862
pubchem :149538
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 acetyl formaldehyde
 methyl glyoxal
2-oxopropanal
2-ketopropionaldehyde
alpha-ketopropionic aldehyde
 pyruvic aldehyde
soluble in :
 alcohol
 water, 1000000 mg/L @ 25C
potential blenders :    note
 acetoinFL/FR
 acetyl nonyrylFL/FR
 acetyl propionylFL/FR
 allyl hexanoateFL/FR
 allyl phenyl acetateFL/FR
isoamyl pyruvateFL/FR
 berry pentadienoateFL/FR
isobutyl butyrateFL/FR
 butyl butyryl lactateFL/FR
 butyl formateFL/FR
isobutyl methyl ketoneFL/FR
 butyric acidFL
2-oxobutyric acidFL
 coconut decanoneFR
 cyclohexanone diethyl acetalFL/FR
 dairy lactoneFL/FR
delta-decalactoneFL/FR
 decyl propionateFL/FR
 diacetylFL
2,5-dithiahexaneFL
 ethyl (E)-crotonateFL/FR
 ethyl 2-methyl-2-pentenoateFR
 ethyl acetateFL/FR
2-ethyl butyric acidFL/FR
 ethyl cyclopentenoloneFL/FR
 ethyl heptanoateFL/FR
 ethyl hydrocinnamateFL/FR
 ethyl nonanoateFL/FR
 ethyl propionateFL/FR
 ethyl pyruvateFL/FR
 fruity carboxylateFR
 geranyl methyl tiglate 
 heptanal 2,3-butane diol acetalFL
 heptyl acetateFL/FR
3-hexanoneFL/FR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl phenyl acetateFL/FR
1-hexen-3-olFL/FR
1-hexen-3-yl acetate 
 linalyl propionateFL/FR
 methyl (Z)-5-octenoateFL
3-methyl crotonic acidFL
4-methyl octanoic acidFL
 methyl propionateFL/FR
3-(methyl thio) methyl thiopheneFL
S-(methyl thio) propionateFL
 methyl tiglateFL
 nonanoic acidFL
delta-octalactoneFL/FR
gamma-octalactoneFL/FR
2-phenyl propyl butyrateFL/FR
 prenyl formateFL/FR
 propyl formateFL/FR
 strawberry furanone acetateFL/FR
delta-tetradecalactoneFL/FR
 tetrahydrofurfuryl acetateFL/FR
2-tridecanoneFL/FR
 vanillic acidFL/FR
potential uses :
 caramel
 coffee
 maple
 rum
natural occurrence in :    note
 beer  
 bread white bread  
 copal manilla S

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