valeraldehyde
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IUPAC Name - pentanal
InChI - InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
InChIKey - HGBOYTHUEUWSSQ-UHFFFAOYAJ
SMILES - CCCCC=O
CAS Number : 110-62-3
(EINECS) Number :203-784-4
Beilstein Number :1616304
FEMA Number :3098
COE Number :93
Molar Refractivity :25.40 ± 0.3 cm3 (est)
Parachor :239.9 ± 4.0 cm3 (est)
Index of Refraction :1.384 ± 0.02 (est)
Surface Tension :24.0 ± 3.0 dyne/cm (est)
Density :0.794 ± 0.06 g/cm3 (est)
Polarizability :10.06 ± 0.5 10-24cm3 (est)
XlogP : 1.70 (est)
Molecular Weight : 86.1323000 (IUPAC) (PT) (112)
Formula :C5 H10 O
Pherobase Floral:view
NMR Predictor :Predict
 
 
Category :flavor and fragrance agents

EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring :Valeraldehyde.
Fl@vouring Number : 05.005
FDA Mainterm : VALERALDEHYDE.
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.

Suppliers :
BASF :N-Valeraldehyde
≥ 96% (CGC)
Odor:  Dry, fruity, nutty
Bedoukian Research :VALERALDEHYDE FCC
Odor:  In dilution, a coffee, nut-like, chocolate odor
Can be used to lift woody, vanilla-type fragrances.
Flavor:  coffee
An intense topnote for coffee and chocolate flavors.
Berje :N-Valeraldehyde
Cargill :n-VALERALDEHYDE
natural, Kosher
Odor:  Woody, Vanilla, Fruity, Nutty
Fontarome :VALERALDEHYDE
Odor:  Very powerful and diffusive, penetrating, acrid-pungent
Penta :valeraldehyde
Penta :valeraldehyde
natural
SAFC Global® :Valeraldehyde
≥97%, FCC, Kosher
Odor:  nutty; fruity; vanilla; woody

Organoleptics :
Odor Type :fermented
Odor Strength :high ,
recommend smelling in a 1.00 % solution or less
Odor Description:
at 1.00 % in dipropylene glycol.  
fermented bready fruity nutty berry
Odor Description:
Diffusive, fermented, bready, fruity with berry nuances
Mosciano, Gerard P&F 19, No. 2, 55, (1994)
Taste Description:
at 25.00 ppm.  
Winey, fermented, bready, cocoa chocolate notes
Mosciano, Gerard P&F 19, No. 2, 55, (1994)

Properties :
Appearence :colorless to pale yellow clear liquid
Assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
Specific Gravity :0.80500 to 0.80900 @ 25.00 °C.
Pounds per Gallon - est. : 6.698 to 6.732
Refractive Index :1.39000 to 1.39500 @ 20.00 °C.
Melting Point : -92.00 °C. @ 760.00 mm Hg
Boiling Point : 102.00 to 103.00 °C. @ 760.00 mm Hg
Acid Value : 5.00  max.  KOH/g
Vapor Pressure :26.00000 mm/Hg @ 20.00 °C.
Vapor Density :3.0 ( Air = 1 )
Flash Point : 55.00  °F.  TCC  ( 12.78 °C. )
logP (o/w) : 1.31

Safety :
Most important hazard(s) :Xn - Harmful.
  R 11 - Highly flammable.
R 20 - Harmful by inhalation.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 23 - Do not breath vapour.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    5660.00  ul/kg
American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.

Oral-Mouse    6400.00  mg/kg

Intraperitoneal-Rat    400.00  mg/kg

Intraperitoneal-Mouse    200.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  5.00  ml/kg
National Technical Information Service. Vol. OTS0535072

Skin-Guineapig  20000.00  mg/kg

Subcutaneous-Mouse  2000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 

Safety in Use :
Category :flavor and fragrance agents
Structure Class :I
 
Recommendation for valeraldehyde fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
Recommendation for valeraldehyde flavor usage levels up to :
  25.0000 ppm in the flavor.

Safety References :
EPI System :view
NIOSH International Chemical Safety Cards :search
NIOSH Pocket Guide :search
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
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2058
 
WGK Germany :1
 
 
 
 
pentanal
BioActivity Analysis :17389654
dtp/nci :35404
(EINECS) Number :203-784-4
Chemidplus :000110623
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :110-62-3
RTECS :110-62-3

References :
 
pentanal
NIST Chemistry WebBook :2748920556
Pubchem :151183
Flavornet :110-62-3

Cosmetics :
Cosmetic Uses : perfuming agents

Other :
CosIng :cosmetic data
FDA Everything Added to Food in the United States (EAFUS)View
Export Tariff Code :2912.10
FMA :listed
RIFM :listed
VCF-Online: VCF Volatile Compounds in Food
Synonyms :
 aldehyde C-5
 amyl aldehyde
 pentanal
 valeral
N-valeraldehyde
 valerianic aldehyde
 valeric acid aldehyde
 valeric aldehyde
N-valeric aldehyde
 valeryl aldehyde

Similar Products:    note
2-oxovaleraldehyde
isovaleraldehyde

Soluble in :
 alcohol
 water, 11700 mg/L @ 25C (est)

Insoluble in :
 water

Potential Blenders :    note
2-acetyl furanFL/FR
2-acetyl pyrazineFL/FR
2-acetyl pyrroleFL/FR
2-acetyl-2-thiazolineFL
 allyl tiglateFL
 ambrette seed absoluteFL/FR
 ambrettolideFL/FR
 amyl cinnamateFL/FR
isoamyl cinnamateFL/FR
 amyl phenyl acetateFL/FR
isoamyl phenyl acetateFL/FR
3-benzyl-4-heptanoneFL/FR
 berry hexanoateFR
 blackberry thiophenoneFL/FR
 buchu mercaptanFL/FR
 butyl 2-methyl butyrateFL/FR
 butyl acetoacetateFL/FR
 butyl cinnamateFL/FR
 butyl hexanoateFL/FR
 butyl lactateFL/FR
 butyl laevo-lactateFL/FR
2-isobutyl-3,(5 and 6)-dimethyl pyrazineFL/FR
2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazineFL
 butyraldehydeFL
 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
 cognac oil whiteFL/FR
alpha-damasconeFL/FR
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
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl 3-oxohexanoateFL
2-ethyl butyraldehydeFL
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl phenyl acetateFL/FR
2-ethyl-4-butanolFL/FR
 fenugreek oleoresinFL/FR
 fenugreek resinoidFL/FR
 filbert pyrazineFL/FR
 furfuralFL
 furfuryl alcoholFL/FR
 furfuryl isovalerateFL
 furfuryl octanoateFL
 geranyl acetoacetateFL/FR
 heliotropyl isobutyrateFL/FR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
beta-iononeFL/FR
beta-ionone epoxideFL/FR
2,6-lutidineFL
 maltolFL/FR
 maltyl isobutyrateFL/FR
 menthyl acetate racemicFL/FR
2-methoxypyrazineFL/FR
 methyl 2-methyl valerateFL/FR
2-methyl butyraldehydeFL/FR
 methyl ethoxypyrazineFL
 methyl furfuryl disulfideFL
2-methyl pyrazineFL
 methyl thio isovalerateFL
 nerolin fragarolFL/FR
(E)-5-nonen-2-oneFL/FR
3-nonen-2-oneFL/FR
(E)-2-octen-1-yl butyrateFL/FR
(E)-2-octen-4-olFL
 orangeflower concrete moroccoFR
 osmanthus absoluteFL/FR
 peanut dithiazineFL
 phenethyl octanoateFL/FR
 phenyl acetaldehydeFL/FR
 pinacolFL/FR
isopropenyl acetateFL/FR
 propionaldehydeFL
2-propionyl thiazoleFL
 propyl alcoholFL/FR
 propyl formateFL/FR
isopropyl formateFL/FR
 rose carboxylateFR
 shoyu furanoneFL/FR
 styralyl butyrateFL/FR
2,3,5,6-tetramethyl pyrazineFL
 thiogeraniolFL/FR
 toffee furanoneFL/FR
2,3,5-trimethyl pyrazineFL
2,4,5-trimethyl thiazoleFL/FR
gamma-valerolactoneFL/FR
 vanilla carboxylateFL/FR
 vinyl sulfurolFL

Potential Uses :
 appleFR
 asparagus 
 bananaFR
 breadFL
 carrotFL
 caviar 
 celeryFL/FR
 cheeseFL
 chocolate cocoa 
 clary sageFL/FR
 coffeeFR
 cranberryFR
 currantFR
 dry 
 fruitFR
 grapeFR
 guavaFR
 huckleberry bilberryFR
 nutFL
 pea green pea 
 tomatoFL
 vanillaFR

Natural Occurrence in :    note
 apple  
 arctic bramble S
 asparagus S
 banana  
 bantu beer  
 barley S
 beans  
 beef heated beef  
 beer  
 bilberry S
 brandy  
 brandy grape brandy  
 bread  
 cabbage  
 carrot S
 caviar  
 celery S
 cheeses  
 chicken  
 cider  
 citrus fruits  
 clary sage bulgarian S
 cocoa S
 coffee  
 cranberry S
 currant  
 eucalyptus cinerea S
 eucalyptus dives S
 eucalyptus flobulus S
 eucalyptus hemilampra S
 eucalyptus maideni S
 filbert roasted filbert  
 fish  
 grape  
 guava S
 honey  
 hop oil S
 leek heated leek  
data pagelovage flower oil @ trace% S
data pagelovage leaf oil @ trace% S
 meat raw meat  
 milk  
 mint  
 mushroom  
 olive  
data pageosmanthus absolute @ 0.003% S
 peanut roasted peanut  
 peas  
 pecan roasted pecan  
 plum  
 popcorn  
 pork heated pork  
 potato  
 potato chip  
 rose bulgarian S
 rum  
 sassafras brazilian S
 soya bean S
 tea  
 tomato  
 trassi cooked trassi S
 turkey  
 walnut  
 whiskey  
 wine  



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