2-methyl valeric acid
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IUPAC name :2-methylpentanoic acid
InChI :InChI=1/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey :OVBFMEVBMNZIBR-UHFFFAOYAU
SMILES :CCCC(C)C(=O)O
cas number :97-61-0
(EINECS) number :202-594-9
beilstein number :1720655
fema number :2754
coe number :31
jecfa number :261
fl. number :08.031
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 : 1.60
molecular weight : 116.1582800 (IUPAC)
formula :C6 H12 O2
BioActivity Analysis :74101
NMR Predictor :Predict
 
 
IUPAC name :(2R)-2-methylpentanoic acid
InChI :InChI=1/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m1/s1
InChIKey :OVBFMEVBMNZIBR-RXMQYKEDBS
SMILES :CCC[C@@H](C)C(=O)O
cas number :97-61-0  (R)
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 : 1.60
molecular weight : 116.1582800 (IUPAC)
formula :C6 H12 O2
NMR Predictor :Predict
 
 
IUPAC name :(2S)-2-methylpentanoic acid
InChI :InChI=1/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1
InChIKey :OVBFMEVBMNZIBR-YFKPBYRVBA
SMILES :CCC[C@H](C)C(=O)O
cas number :97-61-0  (S)
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 : 1.60
molecular weight : 116.1582800 (IUPAC)
formula :C6 H12 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Apple :2-Methylpentanoic acid
Bedoukian Research :2-METHYL PENTANOIC ACID
≥98.0%, FCC, Kosher
Odor:  A sour, cheese-like aroma
Flavor:  sour
Used mainly in cheese flavors.
Inoue :2-METHYLPENTANOIC ACID
Penta :2-methyl valeric acid
SAFC Global® :2-Methylpentanoic acid
≥98%, FCC, Kosher, FG
Odor:  cheese; sour
organoleptics :
odor type :cheesy
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		sour cheese
properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.92100 to 0.93100 @ 25.00 °C.
pounds per gallon - calc. : 7.664 to 7.747
refractive index :1.41100 to 1.41600 @ 20.00 °C.
boiling point : 196.00 to 197.00 °C. @ 760.00 mm Hg
vapor pressure :0.44500 mm/Hg @ 25.00 °C.
flash point : 196.00  °F.  TCC  ( 91.11 °C. )
logP (o/w) : 1.80
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.
Human experience : 2 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    2040.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  2500.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for 2-methyl valeric acid fragrance usage levels up to :
  0.0500 % in the fragrance concentrate.
recommendation for 2-methyl valeric acid flavor usage levels up to :
  1.0000 ppm in the flavor.
safety references :
EPI System :view
Toxicology Citations :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3265
 
WGK Germany :2
 
 
 
 
2-methylpentanoic acid
(EINECS) number :202-594-9
RTECS :YV7700000 for cas# 97-61-0
chemidplus :000097610
EPA Substance Registry Services :97-61-0
dtp/nci :8406
 
(2R)-2-methylpentanoic acid
 
(2S)-2-methylpentanoic acid
references :
 
2-methylpentanoic acid
fl. number :08.031
jecfa number :261
NIST Chemistry WebBook :3537647456
pubchem :150403
 
(2R)-2-methylpentanoic acid
pubchem :43558173
 
(2S)-2-methylpentanoic acid
pubchem :595267
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-methyl pentanoic acid
 methyl propyl acetic acid
alpha-methyl valeric acid
2-methylpentanoic acid
2-pentane carboxylic acid
soluble in :
 alcohol
 water, 15000 mg/L @ 20C
potential blenders :    note
 acetic acidFL
 acetoin butyrateFL
 acetyl propionylFL/FR
 ammonium isovalerate 30% in pgFL
isobutyl amineFL
 butyl butyryl lactateFL/FR
 butyric acidFL
isobutyric acidFL
 cyclohexyl acetic acidFL
 cyclohexyl carboxylic acidFL/FR
 dimethyl sulfoxideFL
2,4-dimethyl-2-pentenoic acidFL
 ethyl cyclohexyl carboxylateFL
 filbert hexenoneFL/FR
(E,E)-2,4-heptadien-1-olFL
2,3-heptane dioneFL/FR
4-heptanoneFL/FR
 hexanoic acidFL/FR
(E)-2-hexen-1-alFL/FR
(Z)-3-hexenoic acidFL
2-methyl 3-(methyl thio) furan 10% in triacetinFL
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
2-methyl butyl isovalerateFL/FR
2-methyl butyric acidFL/FR
2-methyl heptanoic acidFL/FR
2-methyl hexanoic acidFL/FR
5-methyl hexanoic acidFL
4-methyl pentanoic acidFL
S-(methyl thio) butyrateFL
 methyl thiol isovalerateFL
3-methyl valeric acidFL
2-methyl-2-hexenoic acidFL
2-methyl-4-pentenoic acidFL
 nonanoic acidFL
2-nonanolFL/FR
 nutty quinoxalineFL/FR
 octanoic acidFL/FR
(E)-2-octenoic acidFL
(E)-2-pentenoic acidFL
4-pentenoic acidFL
 prenyl hexanoateFL/FR
 pyruvic acidFL
 sorbyl butyrateFL/FR
 undecanoic acidFL/FR
potential uses :
 cheese
 coffee
natural occurrence in :    note
 cheese  
 coffee  
 wine  

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