isobutyric acid
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IUPAC name :2-methylpropanoic acid
InChI :InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKey :KQNPFQTWMSNSAP-UHFFFAOYAB
SMILES :CC(C)C(=O)O
cas number :79-31-2
(EINECS) number :201-195-7
eu annex :607-063-00-9
beilstein number :0635770
fema number :2222
coe number :6
jecfa number :253
fl. number :08.006
molar refractivity :22.10 ± 0.3 cm3
parachor :210.4 ± 4.0 cm3
index of refraction :1.408 ± 0.02
surface tension :30.4 ± 3.0 dyne/cm
density :0.983 ± 0.06 g/cm3
polarizability :8.76 ± 0.5 10-24cm3
XlogP : 0.50
XlogP3-AA : 0.80
molecular weight : 88.1051200 (IUPAC)
formula :C4 H8 O2
BioActivity Analysis :48414828
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Advanced Biotech :isobutyric acid
98% min. natural
Odor:  Rancid, Cheese
Cargill :ISOBUTYRIC ACID (EU NAT)
Odor:  Rancid
Cargill :ISOBUTYRIC ACID
natural, Kosher
Odor:  Rancid
Elan :isobutyric acid
(natural), Kosher
Fleurchem :isobutyric acid
natural
Frutarom :ISOBUTYRIC ACID
≥99.00%, NI, Kosher
Odor:  Acidic, Cheese, Rancid, Sour
Suggested Uses: Bakery, Cheese, Dairy Products, Vegetables
Hofmen :isobutyric acid
99%, (naturals)
Inoue :isoBUTYRIC ACID
Mane :isoobutyric acid
Mooreganics :isobutyric Acid
Natural (Organic Compliant)
Odor:  CHEESY, FRUITY
Penta :isobutyric acid
Penta :isobutyric acid
natural
SAFC Global® :Isobutyric acid
≥99%, FCC, Kosher
Odor:  butter; strawberry
SAFC Global® :Isobutyric acid
≥99%, natural, FCC, Kosher
Odor:  butter; strawberry
Vigon :Isobutyric Acid
Odor:  STRONG, PENETRATING ODOR OF RANCID BUTTER
Vigon :Isobutyric Acid
Natural
Odor:  STRONG, PENETRATING ODOR OF RANCID BUTTER
organoleptics :
odor type :acidic
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		acidic sour cheese butter
natural odor sample from :Harrmann & Reimer Corporation
odor description:
at 10.00 ppm.  		Acidic pungent, dairy buttery and cheesey with fruity undernotes
Mosciano, Gerard P&F 24, No. 2, 49, (1999)
taste description:
at 15.00 ppm.  		Acidic, sour dairy, creamy, cheese, cultured dairy nuance
Mosciano, Gerard P&F 24, No. 2, 49, (1999)
substantivity :8  Hour(s)
properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.94400 to 0.94800 @ 25.00 °C.
pounds per gallon - calc. : 7.855 to 7.888
refractive index :1.39200 to 1.39500 @ 20.00 °C.
melting point : -47.00 to -46.00 °C. @ 760.00 mm Hg
boiling point : 153.00 to 154.00 °C. @ 760.00 mm Hg
boiling point : 85.00 to 86.00 °C. @ 50.00 mm Hg
vapor pressure :1.81000 mm/Hg @ 25.00 °C.
vapor density :3.0 ( Air = 1 )
flash point : 132.00  °F.  TCC  ( 55.56 °C. )
logP (o/w) : 0.94
safety :
most important hazard(s) :Xn - Harmful.
  R 21/22 - Harmful in contact with skin and if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Oral-Rat    280.00  ul/kg
American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  500.00  ul/kg
American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for isobutyric acid fragrance usage levels up to :
 not for fragrance use.
recommendation for isobutyric acid flavor usage levels up to :
  470.0000 ppm in the flavor.
safety references :
EPI System :view
IUCLID :view
NIOSH International Chemical Safety Cards :search
NLM Hazardous Substances Data Bank :search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2529
 
WGK Germany :1
 
 
 
 
2-methylpropanoic acid
(EINECS) number :201-195-7
RTECS :79-31-2
chemidplus :000079312
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :79-31-2
references :
 
2-methylpropanoic acid
fl. number :08.006
jecfa number :253
NIST Chemistry WebBook :1130356798
pubchem :149562
Flavornet :79-31-2
Cosmetics :
Cosmetic uses : buffering agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
isobutanoic acid
 dimethyl acetic acid
2-methyl propanoic acid
alpha-methyl propanoic acid
2-methyl propionic acid
alpha-methyl propionic acid
2-methylpropanoic acid
isopropyl formic acid
soluble in :
 alcohol
 fixed oils
 glycerin
 propylene glycol
 water, 1 part to 5 parts water
 water, 167000 mg/L @ 20C
potential blenders :    note
 acetoinFL/FR
 acetoin acetateFL/FR
 acetoin butyrateFL
 acetyl butyrylFL/FR
 acetyl isobutyrylFL/FR
 acetyl isovalerylFL
 acetyl nonyrylFL/FR
 acetyl propionylFL/FR
 benzyl lactateFL/FR
 butyl butyryl lactateFL/FR
isobutyl methyl ketoneFL/FR
 butyl octanoateFL/FR
 butyl undecylenateFL/FR
 butyric acidFL
 butyroinFL
 cinnamyl benzoateFL/FR
 coconut decanoneFR
 coffee furanoneFL
 cyclohexyl acetic acidFL
 cyclohexyl carboxylic acidFL/FR
 dairy lactoneFL/FR
delta-decalactoneFL/FR
gamma-decalactoneFL/FR
6-decenoic acidFL
 diacetylFL
 diacetyl trimerFL
5,5-dibutyl dihydrofuran-2(3H)-oneFL
alpha,alpha-dimethyl anisyl acetoneFL/FR
 dimethyl sulfoxideFL
2,4-dimethyl-2-pentenoic acidFL
2,5-dithiahexaneFL
delta-dodecalactoneFL/FR
2-ethyl butyric acidFL/FR
 ethyl cyclohexyl carboxylateFL
 ethyl lactateFL/FR
2-ethyl pyrazineFL/FR
 ethyl undecanoateFL/FR
 filbert hexenoneFL/FR
 glyceryl tributyrateFL
(E,E)-2,4-heptadien-1-olFL
 heptanal 2,3-butane diol acetalFL
2,3-heptane dioneFL/FR
4-heptanoneFL/FR
(Z)-4-hepten-1-alFL/FR
3,4-hexane dioneFL/FR
 hexanoic acidFL/FR
(E)-2-hexen-1-alFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(Z)-3-hexenoic acidFL
 jasmin pyranoneFL/FR
 levulinic acidFL
 linalyl butyrateFL/FR
 methyl (Z)-5-octenoateFL
2-methyl 3-(methyl thio) furan 10% in triacetinFL
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
3-methyl butyl 2-furyl butyrateFL
2-methyl butyl isovalerateFL/FR
2-methyl butyric acidFL/FR
3-methyl crotonic acidFL
2-methyl heptanoic acidFL/FR
2-methyl hexanoic acidFL/FR
5-methyl hexanoic acidFL
4-methyl octanoic acidFL
4-methyl pentanoic acidFL
S-(methyl thio) butyrateFL
3-(methyl thio) hexanalFL
3-(methyl thio) methyl thiopheneFL
S-(methyl thio) propionateFL
 methyl thiol isovalerateFL
2-methyl valeric acidFL/FR
3-methyl valeric acidFL
2-methyl-2-hexenoic acidFL
2-methyl-4-pentenoic acidFL
gamma-nonalactoneFL/FR
 nonanoic acidFL
2-nonanolFL/FR
 nutty quinoxalineFL/FR
delta-octalactoneFL/FR
gamma-octalactoneFL/FR
 octanoic acidFL/FR
1-octen-3-yl butyrateFL/FR
(E)-2-octenoic acidFL
(E)-2-pentenoic acidFL
4-pentenoic acidFL
 prenyl hexanoateFL/FR
 prenyl isobutyrateFL/FR
 sodium 4-methyl-2-oxovalerateFL
 sorbyl butyrateFL/FR
delta-tetradecalactoneFL/FR
3-tetrahydrothiophenoneFL
2-tridecanoneFL/FR
(E,E)-2,4-undecadien-1-alFL
 undecanoic acidFL/FR
 vanillic acidFL/FR
 waxy lactoneFL/FR
potential uses :
 apple
 beer
 bread
 butter
 butterscotch
 caramel
 chamomile
 cheese
 cream
 dairy
 fruit
 valerian
 vanilla
 vegetable
 yeast
natural occurrence in :    note
 apricot S
 arnica root S
 bread  
 bread white bread  
data pagechamomile oil @ 0.03%  
 chamomile roman S
 cheese bleu cheese  
 dairy  
 fruits  
 laurel leaves S
 masterwort S
 peppermint oil S
 raspberry fruit  
 rue leaf S
 strawberry jam  
 vinegar  

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