butyraldehyde
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IUPAC Name - butanal
InChI - InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
InChIKey - ZTQSAGDEMFDKMZ-UHFFFAOYAZ
SMILES - CCCC=O
CAS Number : 123-72-8
(EINECS) Number :204-646-6
EU Annex :605-006-00-2
Beilstein Number :0506061
FEMA Number :2219
COE Number :91
Molar Refractivity :20.76 ± 0.3 cm3 (est)
Parachor :200.1 ± 4.0 cm3 (est)
Index of Refraction :1.369 ± 0.02 (est)
Surface Tension :22.5 ± 3.0 dyne/cm (est)
Density :0.784 ± 0.06 g/cm3 (est)
Polarizability :8.23 ± 0.5 10-24cm3 (est)
XlogP : 1.20 (est)
XlogP3 : 0.90 (est)
Molecular Weight : 72.1057200 (IUPAC) (PT) (112)
Formula :C4 H8 O
Pherobase Floral:view
NMR Predictor :Predict
 
 
Category :flavoring agents and cosmetic fragrance agents
EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring :Butyraldehyde.
Fl@vouring Number : 05.003
FDA Mainterm : BUTYRALDEHYDE.
FDA Regulation. :FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.


FDA PART 175 -- INDIRECT FOOD ADDITIVES: ADHESIVES AND COMPONENTS OF COATINGS
Subpart B--Substances for Use Only as Components of Adhesives
Sec. 175.105 Adhesives.


FDA PART 176 -- INDIRECT FOOD ADDITIVES: PAPER AND PAPERBOARD COMPONENTS
Subpart B--Substances for Use Only as Components of Paper and Paperboard
Sec. 176.170 Components of paper and paperboard in contact with aqueous and fatty foods.
Suppliers :
Advanced Biotech :butyraldehyde
95% min. natural
Berje :N-Butyraldehyde
Cargill :n-BUTYRALDEHYDE
natural, Kosher
Odor:  Fruity, Ethereal, Meat
Fleurchem :butyraldehyde
natural
Frutarom :N-BUTYRALDEHYDE
≥99.00%, NI, Kosher
Odor:  Aldehydic, Fruity, Malty, Pungent
Suggested Uses: Chocolate, Cocoa, Dairy Products, Hard Fruits, Soft Fruits
Hofmen :Butyraldehyde
99%, (naturals)
Inoue :BUTANAL
Penta :butyraldehyde
Penta :butyraldehyde
natural
SAFC Global® :Butyraldehyde
≥98%, Kosher
Odor:  apple; chocolate; creamy; meaty; ethereal; fruity; pear; vegetable
SAFC Global® :Butyraldehyde
≥95%, natural, Kosher
Odor:  apple; chocolate; creamy; meaty; ethereal; fruity; pear; vegetable
Organoleptics :
Odor Type :chocolate
Odor Strength :high ,
recommend smelling in a 1.00 % solution or less
Odor Description:
at 1.00 % in dipropylene glycol.  		pungent cocoa musty green malty bready
Luebke, William tgsc, (1987)
Odor Description:
at 1.00 %.  		Pungent, diffusive, cocoa, choking, musty, green, malty
Mosciano, Gerard P&F 24, No. 2, 49, (1999)
Taste Description:
at 10.00 ppm.  		Cocoa, green, grainy, fermented
Mosciano, Gerard P&F 24, No. 2, 49, (1999)
Properties :
Appearence :colorless clear liquid
Assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
Specific Gravity :0.79700 to 0.80200 @ 25.00 °C.
Pounds per Gallon - est. : 6.632 to 6.673
Refractive Index :1.37900 @ 20.00 °C.
Melting Point : -96.00 °C. @ 760.00 mm Hg
Boiling Point : 74.00 to 75.00 °C. @ 760.00 mm Hg
Acid Value : 5.00  max.  KOH/g
Vapor Pressure :88.50000 mm/Hg @ 20.00 °C.
Vapor Density :2.5 ( Air = 1 )
Flash Point : 12.00  °F.  TCC  ( -11.11 °C. )
logP (o/w) : 0.88
Shelf Life : 6.00 month(s) or longer if stored properly.
Storage :refrigerate in tightly sealed containers.  store under nitrogen.
Safety :
Most important hazard(s) :Xi - Irritant
  R 11 - Highly flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 07/09 - Keep container tightly closed and in well-ventilated place.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    2490.00  mg/kg
National Technical Information Service. Vol. OTS0516688

Intraperitoneal-Rat    800.00  mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 731, 1979.

Intraperitoneal-Mouse    1140.00  mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 731, 1979.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  3560.00  ul/kg
Union Carbide Data Sheet. Vol. 7/20/1965

Subcutaneous-Rat  10000.00  mg/kg
Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950.

Subcutaneous-Mouse  2700.00  mg/kg
Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950.

Inhalation Toxicity(LC50) : 
  Inhalation-Mouse  44610.00  mg/m3/2H
  
Inhalation-Mammal ?  38000.00  mg/m3
  Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950.

 
Safety in Use :
Category :flavoring agents and cosmetic fragrance agents
Structure Class :I
 
Recommendation for butyraldehyde fragrance usage levels up to :
 not for fragrance use.
Recommendation for butyraldehyde flavor usage levels up to :
  10.0000 ppm in the flavor.
Safety References :
EPI System :view
IUCLID :view
NIOSH International Chemical Safety Cards :search
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
AIDS Citations :Search
Cancer Citations :Search
Toxicology Citations :Search
EPA GENetic TOXicology :Search
Env. Mutagen Info. Center :Search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1129
 
WGK Germany :1
 
 
 
 
butanal
BioActivity Analysis :17389673
(EINECS) Number :204-646-6
Chemidplus :000123728
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :123-72-8
RTECS :123-72-8
References :
 
butanal
NIST Chemistry WebBook :3413005147
Pubchem :173310
Flavornet :123-72-8
Cosmetics :
Cosmetic Uses : perfuming agents
Other :
CosIng :cosmetic data
FDA Everything Added to Food in the United States (EAFUS)View
Export Tariff Code :2912.13.0000
FDA Listing of Food Additive Status Part I (A through GView
FDA Listing of Food Additive Status Part II (H through ZView
RIFM :listed
VCF-Online: VCF Volatile Compounds in Food
Synonyms :
 butal
 butalyde
 butanal
1-butanal
 butyl aldehyde
 butyral
N-butyraldehyde
 butyric aldehyde
Soluble in :
 alcohol
 water, 1 part to 27 parts water
 water, 71000 mg/L @ 25C (est)
Potential Blenders :    note
2-acetyl furanFL/FR
2-acetyl pyrazineFL/FR
2-acetyl pyrroleFL/FR
2-acetyl-2-thiazolineFL
 amyl cinnamateFL/FR
isoamyl cinnamateFL/FR
 amyl phenyl acetateFL/FR
isoamyl phenyl acetateFL/FR
 butyl 2-methyl butyrateFL/FR
 butyl cinnamateFL/FR
2-sec-butyl-3-methoxypyrazineFL/FR
2-isobutyl-3,(5 and 6)-dimethyl pyrazineFL/FR
2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazineFL
 caraway seed oleoresinFL/FR
dextro-carvoneFL/FR
 chocolate pyrazine AFL/FR
 chocolate pyrazine BFL
 cocoa butenalFL/FR
 cocoa hexenalFL/FR
 cocoa oleoresinFL/FR
 cocoa pentenalFL/FR
 cocoa propanalFL
3,6-cocoa pyrazineFL/FR
 coffee furanoneFL
 cyclamen aldehydeFL/FR
 cyclohexyl methyl pyrazineFL
2,5-dihydroxy-1,4-dithianeFL
 diisoamyl thiomalateFL
2,5-dimethyl pyrazineFL/FR
2,6-dimethyl pyrazineFL/FR
4,5-dimethyl-2-ethyl thiazoleFL
2,4-dimethyl-5-vinyl thiazoleFL
2-ethyl butyraldehydeFL
2-ethyl furanFL
 ethyl phenyl acetateFL/FR
2-ethyl-4-butanolFL/FR
 eugenyl acetateFL/FR
 fenugreek oleoresinFL/FR
 fenugreek resinoidFL/FR
 filbert pyrazineFL/FR
 furfuralFL
 furfuryl alcoholFL/FR
 furfuryl octanoateFL
laevo-glutamic acidCS
laevo-glutamineCS
2,4-hexadien-1-olFL
 hexyl pivalateFR
1-hydroxy-2-butanoneFL/FR
2,6-lutidineFL
 maltolFL/FR
2-methoxypyrazineFL/FR
2-methyl butyraldehydeFL/FR
 methyl ethoxypyrazineFL
 methyl heptenoneFL/FR
S-methyl methioninium chloride 
2-methyl pyrazineFL
 octyl 2-methyl butyrateFL/FR
 peanut dithiazineFL
 peanut oxazoleFL
 phenethyl octanoateFL/FR
 phenyl acetaldehydeFL/FR
 propionaldehydeFL
2-propionyl thiazoleFL
isopropyl formateFL/FR
 shoyu furanoneFL/FR
 tetrahydrofurfuryl butyrateFL/FR
2,3,5,6-tetramethyl pyrazineFL
 toffee furanoneFL/FR
2,3,5-trimethyl pyrazineFL
2,4,5-trimethyl thiazoleFL/FR
 valeraldehydeFL/FR
gamma-valerolactoneFL/FR
 vinyl sulfurolFL
Potential Uses :
 appleFL
 bread white bread 
 cajuputFL/FR
 carrotFL
 cereal 
 chocolate cocoa 
 civet 
 clary sageFL/FR
 creamFL
 eucalyptusFL/FR
 malt 
 pea green pea 
 pumpkinFL
 strawberryFL
 tomatoFL
Natural Occurrence in :    note
 apple  
 apple juice  
 arctic bramble S
 banana  
 bean  
 beef heated beef  
 beer  
 bergamot plant wild S
 bilberry S
 brandy grape brandy  
 brandy plum brandy  
 bread white bread  
 butter  
 cabbage  
 cajuput S
 carrot S
 cauliflower heated cauliflower  
 caviar  
 cheese bleu cheese  
 cheese swiss cheese  
 chicken  
 cider  
 clary sage S
 cocoa S
 coffee  
 cranberry S
 currant  
 eucalyptus globulus S
 feyoa  
 fish  
 garlic S
 ginger S
 grape  
 guava S
 honey  
 hop S
 litsea cubeba S
data pagelovage flower oil @ 0.45% S
data pagelovage leaf oil @ 0.08% S
data pagelovage seed oil @ 0.35% S
 milk  
 onion S
data pageosmanthus absolute @ trace% S
 peach  
 peanut roasted peanut  
 pear  
 peas  
 pecan roasted pecan  
 pork heated pork  
 potato  
 potato chip  
 rice cooked rice  
 sage  
 soya bean S
 strawberry S
 tea  
 tomato  
data pagetrachyspermum roxburghianum benth. ex. kurz. seed oil india @ 0.10% S
 turkey  
 whiskey  
 wine  


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