3-methyl valeric acid
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IUPAC name :3-methylpentanoic acid
InChI :InChI=1/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey :IGIDLTISMCAULB-UHFFFAOYAI
SMILES :CCC(C)CC(=O)O
cas number :105-43-1
(EINECS) number :203-297-7
beilstein number :1720696
fema number :3437
coe number :10149
jecfa number :262
fl. number :08.056
molar refractivity :31.36 ± 0.3 cm3
parachor :290.0 ± 4.0 cm3
index of refraction :1.425 ± 0.02
surface tension :31.3 ± 3.0 dyne/cm
density :0.947 ± 0.06 g/cm3
polarizability :12.43 ± 0.5 10-24cm3
XlogP : 1.80
molecular weight : 116.1582800 (IUPAC)
formula :C6 H12 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified
Suppliers :
Apple :3-Methyl pentanoic acid
Bedoukian Research :3-METHYL PENTANOIC ACID
≥98.0%, Kosher
Odor:  An herbaceous, cheese-like odor that is sweet upon dilution
Flavor:  sour cheesy
Used in many cheese flavor blends.
Citrus and Allied Essences :3-Methyl Pentanoic Acid
Fontarome :3-METHYL VALERIC ACID (PENTANOIC ACID)
Odor:  Sour pungent odor; in dilution, sour-herbaceous, green
Penta :3-methyl pentanoic acid
SAFC Global® :(±)-3-Methylvaleric acid
≥98%, Kosher, FG
Odor:  berry; creamy; herbaceous
organoleptics :
odor type :animal
odor strength :medium ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		animal sharp acidic cheesy green fruity sweaty
odor description:
Animalic, sharp acidic cheesey, green with a fruity sweaty nuance
Mosciano, Gerard P&F 16, No. 2, 49, (1991)
taste description:
at 30.00 ppm.  		Sour, cheesey, fresh with fruity notes
Mosciano, Gerard P&F 16, No. 2, 49, (1991)
substantivity :380  Hour(s)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.87400 to 0.97000 @ 25.00 °C.
pounds per gallon - calc. : 7.273 to 8.071
refractive index :1.36500 to 1.45600 @ 20.00 °C.
boiling point : 196.00 to 198.00 °C. @ 760.00 mm Hg
vapor pressure :1.70000 mm/Hg @ 20.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 185.00  °F.  TCC  ( 85.00 °C. )
logP (o/w) : 1.66
safety :
most important hazard(s) :C - Corrosive.
  R 21 - Harmful in contact with skin.
R 34 - Causes burns.
R 36/38 - Irritating to skin and eyes.
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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
 
recommendation for 3-methyl valeric acid fragrance usage levels up to :
 not for fragrance use.
recommendation for 3-methyl valeric acid flavor usage levels up to :
  30.0000 ppm in the flavor.
safety references :
EPI System :view
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3265
 
WGK Germany :3
 
 
 
 
3-methylpentanoic acid
(EINECS) number :203-297-7
chemidplus :000105431
EPA Substance Registry Services :105-43-1
references :
 
3-methylpentanoic acid
fl. number :08.056
jecfa number :262
NIST Chemistry WebBook :3045183671
pubchem :150846
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
sec-butyl acetic acid
2-methyl butane-1-carboxylic acid
3-methyl pentanoic acid
beta-methyl valeric acid
3-methylpentanoic acid
soluble in :
 alcohol
 water, slightly
insoluble in :
 water
potential blenders :    note
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde dihexyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
 allyl tiglateFL
 ammonium isovalerate 30% in pgFL
alpha-amyl cinnamaldehyde diethyl acetalFR
 amyl hexanoateFL/FR
 berry pentadienoateFL/FR
 buchu mercaptanFL/FR
 butyl 2-methyl butyrateFL/FR
 citronellyl propionateFL/FR
 cognac heptanoneFL/FR
para-cresyl isobutyrateFL/FR
 cumin seed oilFL/FR
 cyclohexyl carboxylic acidFL/FR
gamma-damasconeFR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
1,3-dimethoxybenzeneFL/FR
 dimethyl sulfoxideFL
6,8-dimethyl-2-nonanolFR
2,4-dimethyl-2-pentenoic acidFL
 ethyl (E)-2-hexenoateFL/FR
 ethyl (E)-4-decenoateFL/FR
 ethyl 3-oxohexanoateFL
2-ethyl butyric acidFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
2-ethyl-4-butanolFL/FR
 fir carboxylateFR
 geranic acidFL/FR
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 green dioxolaneFR
(E,E)-2,4-heptadien-1-olFL
 heptyl isobutyrateFL/FR
 hexanalFL/FR
 hexanal propylene glycol acetalFL/FR
(E)-2-hexen-1-alFL/FR
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
(Z)-3-hexen-1-yl (E)-2-hexenoateFL/FR
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(E)-2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
1-hexen-3-yl acetate 
(Z)-3-hexenoic acidFL
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl pivalateFR
 hexyl propionateFL/FR
 lily propanolFR
 linalyl hexanoateFL/FR
3-mercapto-3-methyl butyl formateFL
 methyl 2-hexenoateFL/FR
 methyl 4-pentenoateFL
(E)-methyl geranateFL/FR
2-methyl heptanoic acidFL/FR
 methyl valerateFL/FR
2-methyl-2-pentenoic acidFL/FR
 neryl isovalerateFL/FR
 papaya isobutyrateFL/FR
(E)-2-penten-1-alFL/FR
 phenethyl hexanoateFL/FR
4-phenyl-2-butyl acetateFL/FR
 prenyl hexanoateFL/FR
 propyl butyrateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
 sorbyl isobutyrateFL/FR
(±)-1,2,5,6-tetrahydrocuminic acidFL/FR
 thiogeraniolFL/FR
 tiglaldehydeFL/FR
 tricyclodecyl acetateFR
 valeric acidFL/FR
isovaleric acidFL
 woody acetateFR
potential uses :
 apple
 cheese
 herbal
 strawberry
 topnotes
natural occurrence in :    note
 cheese  
 cocoa S
 cordylandra burchellii S
 potato baked potato  
 rum  
 tobacco leaf S

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