isovaleraldehyde
 
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IUPAC name :3-methylbutanal
InChI :InChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
InChIKey :YGHRJJRRZDOVPD-UHFFFAOYAE
SMILES :CC(C)CC=O
cas number :590-86-3
(EINECS) number :209-691-5
beilstein number :0773692
fema number :2692
coe number :94
jecfa number :258
fl. number :05.006
molar refractivity :25.35 ± 0.3 cm3
parachor :237.3 ± 4.0 cm3
index of refraction :1.382 ± 0.02
surface tension :22.6 ± 3.0 dyne/cm
density :0.791 ± 0.06 g/cm3
polarizability :10.05 ± 0.5 10-24cm3
XlogP : 1.70
molecular weight : 86.1323000
formula :C5 H10 O
BioActivity Analysis :48414811
 
 
export tariff code :2912.19.0000
fda reg :172.515

Suppliers :
Advanced Biotech :isovaleraldehyde
98% min. (mixed isomers) natural
Odor:  Pungent, Sour
BASF :iso-Valeraldehyde
≥ 98% (CGC)
Odor:  In pure pungent acrid and cough-provoking, in extreme dilution dry, fruity, cocoalike, nutty
Berje :isoValeraldehyde
Berje :isoValeraldehyde
Natural
Cargill - Alfrebro :ISOVALERALDEHYDE (EU NAT)
natural, Kosher
Fleurchem :isovaleraldehyde
natural
Fleurchem :isovaleraldehyde
Fontarome :ISOVALERALDEHYDE
NATURAL
Odor:  Pungent, apple-like, fruity, sweaty, sour, rancid
Fontarome :ISOVALERALDEHYDE
SYNTHETIC
Frutarom :3-METHYLBUTYRALDEHYDE
≥98.00%, NI, Kosher
Odor:  Fatty, Fresh, Pungent
Moellhausen :3-methyl butyraldehyde
99% min. nature identical kosher
Odor:  fruity, peach- and cocoa-like in dilution
Mooreganics :isovaleraldehyde
Natural (Organic Compliant)
Penta :3-methyl butyraldehyde
Penta :isovaleraldehyde
natural
Sigma-Aldrich-SAFC :Isovaleraldehyde
≥97%, Kosher
Odor:  fruity; peach; sour
Sigma-Aldrich-SAFC :Isovaleraldehyde
≥95%, natural, Kosher
Odor:  fruity; peach; sour
Vigon :Isovaleraldehyde
Natural
Odor:  CHOCOLATE

organoleptics :
odor type :aldehydic
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in dipropylene glycol.  
ethereal aldehydic chocolate peach fatty
substantivity :96  Hour(s)

properties :
appearence :colorless to pale yellow clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.79500 to 0.80200 @ 25.00 °C.
pounds per gallon - calc. : 6.615 to 6.673
refractive index :1.38800 to 1.39100 @ 20.00 °C.
boiling point : 90.00 to 93.00 °C. @ 760.00 mm Hg
acid value : 10.00  max.  KOH/g
vapor pressure :50.00000 mm/Hg @ 25.00 °C.
vapor density :2.9 ( Air = 1 )
flash point : 29.00  °F.  TCC  ( -1.67 °C. )
logP (o/w) : 1.23

safety :
most important hazard(s) :Xi - Irritant
  R 12 - Extremely flammable.
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 07 - Keep container tightly closed.
S 16 - Keep away from sources of ignition - No Smoking.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Human experience : 1 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rat    5600.00  mg/kg

Intraperitoneal-Rat    800.00  mg/kg

Oral-Mouse    4750.00  mg/kg

Oral-Guineapig    2950.00  mg/kg

Dermal Toxicity(LD50) :
  Skin-Rabbit  3180.00  ul/kg
National Technical Information Service. Vol. OTS0535072

Subcutaneous-Mouse  2000.00  mg/kg

Skin-Guineapig  >8000.00  mg/kg

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
recommendation for isovaleraldehyde usage levels up to :
 not for fragrance use.
recommendation for isovaleraldehyde usage levels up to :
  150.0000 ppm in the flavor.

safety references :
EPI System :view
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
Toxicology Citations :Search
EPA GENetic TOXicology :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1989
 
WGK Germany :1
 
 
 
 3-methylbutanal
(EINECS) number :209-691-5
RTECS :ES3450000 for 590-86-3
chemidplus :000590863
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :590-86-3
dtp/nci :404119

references :
 3-methylbutanal
fl. number :05.006
jecfa number :258
NIST Chemistry WebBook :2491312283
pubchem :154858

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
isoamyl aldehyde
3-methyl butan-1-al
3-methyl butanal
3-methyl butyraldehyde
3-methylbutanal
isopentaldehyde
isopentanal
isovaleral
 valeraldehyde(iso)
isovaleric aldehyde

soluble in :
 alcohol
 water, 14000 mg/L @ 20C

insoluble in :
 water

(odor and/or flavor) blends with :
 acetal
 acetaldehyde
 acetaldehyde diisoamyl acetal
 acetaldehyde methyl hexyl acetal
 acetoin butyrate
 acetyl acetaldehyde dimethyl acetal
 acetyl methyl anthranilate
 acetyl propionyl
2-acetyl pyrazine
3-acetyl pyridine
2-acetyl pyrrole
 acetyl pyrroline
2-acetyl thiazole
2-acetyl-2-thiazoline
5-acetyl-2,3-dihydro-1,4-thiazine
3-acetyl-2,5-dimethyl furan
2-acetyl-3-ethyl pyrazine
2-acetyl-3-methyl pyrazine
2-acetyl-3,5-dimethyl pyrazine
2-acetyl-5-methyl furan
 aconitic acid
 allyl 2-ethyl butyrate
 allyl benzoate
 allyl tiglate
 ambrette seed absolute
delta6-isoambrettolide
isoamyl 2-methyl butyrate
 amyl formate
 amyl heptanoate
isoamyl nonanoate
alpha-angelica lactone
para-anisyl propanal
 artemisyl ketone
 benzothiazole
 benzyl butyrate
 benzyl methyl ether
3-benzyl-4-heptanone
 berry hexanoate
 berry pentadienoate
 bisabolene
 blackberry thiophenone
 bornyl isobutyrate
 bornyl valerate
 boronia butenal
 buchu mercaptan
isobutyl acetate
 butyl acetoacetate
 butyl anthranilate
isobutyl anthranilate
isobutyl butyrate
isobutyl formate
 butyl hexanoate
isobutyl isovalerate
 butyl lactate
 butyl laevo-lactate
 butyl valerate
isobutyl-3-(methyl thio) butyrate
 butyraldehyde
 butyramide
 butyroin
 campholene acetate
alpha-campholenic alcohol
 caraway seed oleoresin
dextro-carvone
 chocolate pyrazine A
 chocolate pyrazine B
 cocoa pyrazine
3,6-cocoa pyrazine
 coconut absolute
 coffee furanone
 cognac oil white
 conifer acetate
 coumane
 coumarin
para-cresyl laurate
 cyclohexyl ethyl acetate
 cyclohexyl methyl pyrazine
beta-damascenone
alpha-damascone
 davana oil
(E,E)-2,4-decadien-1-al
2,5-diethyl thiazole
3,5-diethyl-2-methyl pyrazine
2,5-diethyl-3-methyl pyrazine
2,5-diethyl-4-methyl thiazole
 difurfuryl ether
6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazine
 dihydro-alpha-ionone
isodihydrolavandulal
2,5-dihydroxy-1,4-dithiane
 dihydroxyacetophenone
 diisoamyl thiomalate
 dimethyl dihydrocyclopentapyrazine
2,3-dimethyl pyrazine
2,5-dimethyl pyrazine
2,6-dimethyl pyridine
2,5-dimethyl thiazole
4,5-dimethyl thiazole
2,5-dimethyl thiophene
4,5-dimethyl-2-ethyl-3-thiazoline
2,4-dimethyl-5-vinyl thiazole
2-ethoxythiazole
 ethyl 2-hydroxy-2-methyl butyrate
 ethyl 2-hydroxy-3-methyl valerate
 ethyl 2-methyl-2-pentenoate
 ethyl 3-oxohexanoate
 ethyl acetate
2-ethyl butyl acetate
2-ethyl butyraldehyde
2-ethyl butyric acid
 ethyl cinnamate
 ethyl levulinate
 ethyl maltol
 ethyl methyl-para-tolyl glycidate
 ethyl ortho-anisate
2-ethyl pyrazine
 ethyl pyruvate
 ethyl valerate
1-ethyl-2-acetyl pyrrole
5-ethyl-2-methyl pyridine
2-ethyl-3-methoxypyrazine
2-ethyl-4-methyl thiazole
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazoline
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazoline
 filbert heptenone
 filbert hexenone
 filbert pyrazine
 fir balsam absolute
 fruity ketal
 furfural
 furfuryl alcohol
 furfuryl isovalerate
 furfuryl octanoate
 furfuryl thioacetate
(E)-furfurylidene phenyl acetaldehyde
3-(2-furyl) acrolein
 geranyl acetoacetate
 geranyl butyrate
 geranyl isovalerate
laevo-glutamic acid
 hazelnut oleoresin
 hazelnut pyrazine
 heliotropyl acetate
 heliotropyl acetone
 heliotropyl isobutyrate
(E,E)-2,4-heptadien-1-ol
gamma-heptalactone
2-heptenoic acid
2-heptyl furan
 herbal undecanone
2,4-hexadien-1-ol
3,4-hexane dione
(Z)-3-hexen-1-yl 2-methyl butyrate
 hexyl isobutyrate
 hexyl isovalerate
 hexyl octanoate
2-hexyl-5 or 6-keto-1,4-dioxane
 hyacinth ether
4-hydroxybenzoic acid
beta-ionone
beta-ionone epoxide
beta-ionyl acetate
 juniper berry oleoresin
 leather propionate
 maltol
 maltyl isobutyrate
 maltyl propionate
 mango thiol
 maraniol
 menthofuran
dextro,laevo-menthyl acetate
2-methoxypyrazine
 methyl (E)-cinnamate
 methyl 2-(methyl thio) acetate
 methyl 2-methyl valerate
 methyl acetate
2-methyl allyl butyrate
2-methyl anisole
para-methyl anisole
 methyl beta-ionol
2-methyl butyraldehyde
 methyl cinnamate
 methyl ethyl ketone
 methyl furfuryl disulfide
 methyl heptanoate
 methyl propionate
2-methyl pyrazine
2-methyl quinoxaline
5-methyl quinoxaline
4-methyl thiazole
2-methyl thio-3,5 or 6-methyl pyrazine
2-(methyl thio) acetaldehyde
S-(methyl thio) hexanoate
 methyl thiol isovalerate
2-methyl valeraldehyde
 methyl valerate
3-methyl-2-buten-1-al
2-methyl-2-pentenoic acid
2-methyl-3-(methyl thio) pyrazine
2-methyl-3-pentenoic acid
2-methyl-3-propyl pyrazine
2-methyl-3,(5 or 6)-ethoxypyrazine
2-methyl-5-isopropyl pyrazine
 nerolin fragarol
 neryl isobutyrate
(E,E)-2,4-nonadien-1-al
(E,Z)-2,6-nonadien-1-yl acetate
(E)-5-nonen-2-one
3-nonen-2-one
 nutty cyclohexenone
 nutty quinoxaline
 nutty thiazole
(E)-2-octen-1-yl butyrate
3-octen-2-one
(E)-2-octen-4-ol
 octyl propionate
 orangeflower concrete morocco
 orris root resinoid
 osmanthus absolute
 peanut dithiazine
 peanut oxazole
2-pentanone
(Z)-2-penten-1-ol
 phenethyl butyrate
2-phenethyl isothiocyanate
 phenethyl pivalate
3-phenyl propyl isovalerate
 phenyl propyl valerate
 pine needle oil dwarf
 popcorn pyrimidine
isopropenyl acetate
 propionaldehyde
2-propionyl thiazole
2-propionyl-2-thiazoline
 propyl acetate
isopropyl acetate
 propyl alcohol
 propyl benzoate
isopropyl butyrate
 propyl formate
 propyl heptanoate
isopropyl hexanoate
 propyl isobutyrate
isopropyl propionate
isopropyl pyrazine
2-propyl pyridine
 prune glycidate
 raspberry ketone
 raspberry ketone acetate
 raspberry ketone methyl ether
 rose carboxylate
 saffron pyranone
 sandalwood oil
 shoyu furanone
 shoyu pyrazine
 strawberry furanone
 strawberry glycidate 1
 strawberry glycidate 2
 styralyl butyrate
 sulfuryl butyrate
 sulfuryl decanoate
 sulfuryl formate
 sulfuryl hexanoate
 sulfuryl isobutyrate
 sulfuryl octanoate
 sulfuryl propionate
 tetrahydroionyl acetate
2,3,5,6-tetramethyl pyrazine
 thiogeraniol
(E)-tiglic aldehyde
 tobacco butenal
 toffee furanone
4-(para-tolyl)-2-butanone
 tonka bean absolute
 tonka bean resinoid
2,3,5-trimethyl pyrazine
 tropical thiazole
 tropical trithiane
 valeraldehyde
 valeraldehyde dibutyl acetal
 valeraldehyde propylene glycol acetal
 vanilla carboxylate
2-vinyl pyrazine
 vinyl sulfurol
 whiskey lactone

(odor and/or flavor) used in :
 apple
 banana
 barley
 bean
 beef roasted beef
 beer
 bread baked bread
 bread crust
 caramel
 carrot
 chicken
 chicory root
 chocolate
 chocolate cocoa
 coffee
 cranberry
 currant
 egg
 fish
 garlic
 grape brandy
 huckleberry bilberry
 leek
 lettuce
 nut filbert
 nut macadamia
 nut peanut
 onion
 pea green pea
 peach
 popcorn
 tea
 trassi

natural occurrence in :
banana
beef roasted beef
beer
bergamot plant wild
chicory root
cocoa
coffee roasted coffee
data pageeucalyptus globulus oil zambia @ 0.60%
data pagelovage flower oil @ trace%
data pagelovage leaf oil @ trace%
paprika
potato chip
rice cooked rice
tea absolute
tomato
data pagetrachyspermum roxburghianum benth. ex. kurz. seed oil india @ trace%



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