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
(EINECS) number :202-594-9
cas number :97-61-0
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
formula :C6 H12 O2
BioActivity Analysis :74101
 
 
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
formula :C6 H12 O2
 
 
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
formula :C6 H12 O2
 
 
export tariff code :2915.60.0000
fda reg :unspecified
 
Suppliers :
Bedoukian Research :2-METHYL PENTANOIC ACID
≥98.0%, FCC, Kosher
Sigma-Aldrich-SAFC :2-Methylpentanoic acid
≥98%, FCC, Kosher, FG
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
logp : 1.80
safety :
Oral Toxicity(LD50) : Oral-Rat    2040.00  mg/kg    
Dermal Toxicity(LD50) : Skin-Rabbit  2500.00  mg/kg    
flash point ( Deg. F. ) : 196.00  °F.  TCC  ( 91.11 °C. )
recommendation for 2-methyl valeric acid usage levels up to :
 not for fragrance use.
recommendation for 2-methyl valeric acid usage levels up to :
  1.0000 ppm in the flavor.
safety references :
EPI System :view
 
 
 2-methylpentanoic acid
(EINECS) number :202-594-9
RTECS :YV7700000 for 97-61-0
chemidplus :000097610
EPA Substance Registry Services :97-61-0
NLM Chemical Carcinogenesis Research Information System :97-61-0
NLM Developmental and Reproductive Toxicity :97-61-0
NLM Env. Mutagen Info. Center :97-61-0
NLM GENetic TOXicology :97-61-0
dtp/nci :8406
 (2R)-2-methylpentanoic acid
 (2S)-2-methylpentanoic acid
references :
 2-methylpentanoic acid
jecfa number :261
fl. number :08.031
pubchem :150403
NIST Chemistry WebBook :3537647456
 (2R)-2-methylpentanoic acid
pubchem :43558173
 (2S)-2-methylpentanoic acid
pubchem :595267
other :
synonyms :
2-methyl pentanoic acid
 methyl propyl acetic acid
2-methyl valeric acid
alpha-methyl valeric acid
2-pentane carboxylic acid
soluble in :
 alcohol
 water, 15000 mg/L @ 20C
(odor and/or flavor) blends with :
 acetic acid
 acetoin butyrate
 acetyl propionyl
 ammonium isovalerate 30% in pg
isobutyl amine
 butyl butyryl lactate
 butyric acid
isobutyric acid
 cyclohexyl acetic acid
 cyclohexyl carboxylic acid
 dimethyl sulfoxide
2,4-dimethyl-2-pentenoic acid
 ethyl cyclohexyl carboxylate
 filbert hexenone
(E,E)-2,4-heptadien-1-ol
2,3-heptane dione
4-heptanone
 hexanoic acid
(E)-2-hexen-1-al
(Z)-3-hexenoic acid
2-methyl 3-(methyl thio) furan 10% in triacetin
 methyl 4-(methyl thio) butyrate
 methyl 4-methyl valerate
2-methyl butyl isovalerate
2-methyl butyric acid
2-methyl heptanoic acid
2-methyl hexanoic acid
5-methyl hexanoic acid
4-methyl pentanoic acid
S-(methyl thio) butyrate
 methyl thiol isovalerate
3-methyl valeric acid
2-methyl-2-hexenoic acid
2-methyl-4-pentenoic acid
 nonanoic acid
2-nonanol
 nutty quinoxaline
 octanoic acid
(E)-2-octenoic acid
(E)-2-pentenoic acid
4-pentenoic acid
 prenyl hexanoate
 pyruvic acid
 sorbyl butyrate
 undecanoic acid
(odor and/or flavor) used in :
 cheese
 coffee
natural occurrence in :
cheese
coffee
wine



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