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
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 - Alfrebro :ISOBUTYRIC ACID
natural, Kosher
Elan :isobutyric acid
(natural), Kosher
Fleurchem :isobutyric acid
natural
Frutarom :ISOBUTYRIC ACID
≥99.00%, NI, Kosher
Odor:  Acidic, Cheese, Rancid, Sour
Inoue :isoBUTYRIC ACID
Mane :isoobutyric acid
Mooreganics :isobutyric Acid
Natural (Organic Compliant)
Penta :isobutyric acid
Penta :isobutyric acid
natural
Sigma-Aldrich-SAFC :Isobutyric acid
≥99%, FCC, Kosher
Odor:  butter; strawberry
Sigma-Aldrich-SAFC :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
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 :
 
recommendation for isobutyric acid usage levels up to :
 not for fragrance use.
recommendation for isobutyric acid 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
Cosmetics :
Cosmetic uses : buffering agents
other :
reference (natural) : Luebke, William tgsc, (1989)¹
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
(odor and/or flavor) blends with :
 acetoin
 acetoin acetate
 acetoin butyrate
 acetyl butyryl
 acetyl isobutyryl
 acetyl isovaleryl
 acetyl nonyryl
 acetyl propionyl
 benzyl lactate
 butyl butyryl lactate
isobutyl methyl ketone
 butyl octanoate
 butyl undecylenate
 butyric acid
 butyroin
 cinnamyl benzoate
 coconut decanone
 coffee furanone
 cyclohexyl acetic acid
 cyclohexyl carboxylic acid
 dairy lactone
delta-decalactone
gamma-decalactone
6-decenoic acid
 diacetyl
 diacetyl trimer
5,5-dibutyl dihydrofuran-2(3H)-one
alpha,alpha-dimethyl anisyl acetone
 dimethyl sulfoxide
2,4-dimethyl-2-pentenoic acid
2,5-dithiahexane
delta-dodecalactone
2-ethyl butyric acid
 ethyl cyclohexyl carboxylate
 ethyl lactate
2-ethyl pyrazine
 ethyl undecanoate
 filbert hexenone
 glyceryl tributyrate
(E,E)-2,4-heptadien-1-ol
 heptanal 2,3-butane diol acetal
2,3-heptane dione
4-heptanone
(Z)-4-hepten-1-al
3,4-hexane dione
 hexanoic acid
(E)-2-hexen-1-al
(Z)-3-hexen-1-yl butyrate
(Z)-3-hexenoic acid
 jasmin pyranone
 levulinic acid
 linalyl butyrate
 methyl (Z)-5-octenoate
2-methyl 3-(methyl thio) furan 10% in triacetin
 methyl 4-(methyl thio) butyrate
 methyl 4-methyl valerate
3-methyl butyl 2-furyl butyrate
2-methyl butyl isovalerate
2-methyl butyric acid
3-methyl crotonic acid
2-methyl heptanoic acid
2-methyl hexanoic acid
5-methyl hexanoic acid
4-methyl octanoic acid
4-methyl pentanoic acid
S-(methyl thio) butyrate
3-(methyl thio) hexanal
3-(methyl thio) methyl thiophene
S-(methyl thio) propionate
 methyl thiol isovalerate
2-methyl valeric acid
3-methyl valeric acid
2-methyl-2-hexenoic acid
2-methyl-4-pentenoic acid
gamma-nonalactone
 nonanoic acid
2-nonanol
 nutty quinoxaline
delta-octalactone
gamma-octalactone
 octanoic acid
1-octen-3-yl butyrate
(E)-2-octenoic acid
(E)-2-pentenoic acid
4-pentenoic acid
 prenyl hexanoate
 prenyl isobutyrate
 sodium 4-methyl-2-oxovalerate
 sorbyl butyrate
delta-tetradecalactone
3-tetrahydrothiophenone
2-tridecanone
(E,E)-2,4-undecadien-1-al
 undecanoic acid
 vanillic acid
 waxy lactone
(odor and/or flavor) used in :
 apple
 beer
 bread
 butter
 butterscotch
 caramel
 chamomile
 cheese
 cream
 dairy
 fruit
 valerian
 vanilla
 vegetable
 yeast
natural occurrence in :
apricot
arnica root
bread
bread white bread
data pagechamomile oil @ 0.03%
chamomile roman
cheese bleu cheese
dairy
fruits
laurel leaves
masterwort
peppermint oil
raspberry fruit
rue leaf
strawberry jam
vinegar



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