methyl 4-methyl valerate
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IUPAC name :methyl 4-methylpentanoate
InChI :InChI=1/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
InChIKey :KBCOVKHULBZKNY-UHFFFAOYAS
SMILES :CC(C)CCC(=O)OC
cas number :2412-80-8
(EINECS) number :219-320-9
fema number :2721
coe number :322
jecfa number :216
fl. number :09.432
molar refractivity :36.21 ± 0.3 cm3
parachor :332.7 ± 4.0 cm3
index of refraction :1.404 ± 0.02
surface tension :25.5 ± 3.0 dyne/cm
density :0.879 ± 0.06 g/cm3
polarizability :14.35 ± 0.5 10-24cm3
XlogP : 2.10
molecular weight : 130.1848600 (IUPAC)
formula :C7 H14 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Penta :methyl 4-methyl valerate
SAFC Global® :Methyl 4-methylvalerate
≥97%
Odor:  pineapple; sweet
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		fruity sweet banana pineapple cheese
odor description:
Fruity, sweet, banana, pineapple, with cheese-like nuances
Mosciano, Gerard P&F 17, No. 3, 57, (1992)
taste description:
at 50.00 ppm.  		Fruity, sweet, banana, pineapple, apple-like with ripe candy nuances
Mosciano, Gerard P&F 17, No. 3, 57, (1992)
properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.88800 @ 25.00 °C.
refractive index :1.40400 @ 20.00 °C.
boiling point : 139.00 to 140.00 °C. @ 760.00 mm Hg
flash point : 103.00  °F.  TCC  ( 39.44 °C. )
logP (o/w) : 2.12
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.024 (μg/capita/day)
 
recommendation for methyl 4-methyl valerate fragrance usage levels up to :
 not for fragrance use.
recommendation for methyl 4-methyl valerate flavor usage levels up to :
  50.0000 ppm in the flavor.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3272
 
WGK Germany :3
 
 
 
 
methyl 4-methylpentanoate
(EINECS) number :219-320-9
chemidplus :002412808
EPA Substance Registry Services :2412-80-8
references :
 
methyl 4-methylpentanoate
fl. number :09.432
jecfa number :216
NIST Chemistry WebBook :70607784
pubchem :160217
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 banana valerate
 methyl 4-methyl pentanoate
 methyl 4-methyl valerate
 methyl 4-methylpentanoate
 methyl isobutyl acetate
 methyl isocaproate
 methyl isohexanoate
 methyl methyl valerate
4-methyl pentanoic acid methyl ester
4-methyl valeric acid methyl ester
 methyl-4-methyl valerate
soluble in :
 alcohol
 dipropylene glycol
insoluble in :
 water
potential blenders :    note
 acetoin butyrateFL
 allyl 10-undecenoateFL/FR
 allyl 3,5,5-trimethyl hexanoateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl acetateFL/FR
 allyl cyclohexyl butyrateFL/FR
 allyl cyclohexyl propionateFL/FR
 allyl heptanoateFL/FR
 allyl hexanoateFL/FR
 allyl isovalerateFL/FR
 allyl octanoateFL/FR
 allyl propionateFL/FR
 allyl salicylateFR
 allyl sorbateFL/FR
(E,E)-allyl sorbateFL/FR
 amyl 2-methyl butyrateFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl acetateFL/FR
isoamyl acetateFL/FR
 amyl butyrateFL/FR
isoamyl butyrateFL/FR
 amyl heptanoateFL/FR
isoamyl heptanoateFL/FR
 amyl hexanoateFL/FR
isoamyl hexanoateFL/FR
 amyl isobutyrateFL/FR
isoamyl isobutyrateFL/FR
 amyl isovalerateFL/FR
 amyl propionateFL/FR
isoamyl propionateFL/FR
 amyl valerateFL/FR
isoamyl valerateFL/FR
 apple ketalFL/FR
 benzyl ethyl etherFL/FR
 benzyl isovalerateFL/FR
 benzyl propionateFL/FR
isobutyl 2-butenoateFL/FR
 butyl acetateFL/FR
isobutyl acetateFL/FR
 butyl butyrateFL/FR
isobutyl butyrateFL/FR
 butyl heptanoateFL/FR
isobutyl hexanoateFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl isovalerateFL/FR
isobutyl propionateFL/FR
 butyl valerateFL/FR
 cinnamyl isobutyrateFL/FR
 cognac heptanoneFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl formateFL/FR
 cyclohexyl hexanoateFL/FR
 cyclohexyl isovalerateFL/FR
 cyclohexyl propionateFL/FR
alpha-damasconeFL/FR
gamma-damasconeFR
3-decen-2-oneFL/FR
 diethyl 1-malateFL
 diethyl maleateFL
 dihydroactinidolideFL
2,4-dimethyl-2-pentenoic acidFL
 ethyl (Z)-4-octenoateFL/FR
 ethyl 3-(2-furyl) propanoateFL
 ethyl 3-hexenoateFL/FR
 ethyl 3-methyl valerateFL/FR
2-ethyl butyl acetateFL/FR
 ethyl butyrateFL/FR
 ethyl cyclohexane propionateFL/FR
 ethyl cyclohexyl carboxylateFL
 ethyl decanoateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl methyl mercaptopropionateFL/FR
 ethyl octanoateFL/FR
 ethyl valerateFL/FR
 fruity ketalFL/FR
 furfuryl acetateFL/FR
 furfuryl isovalerateFL
 furfuryl propionateFL
 furfuryl valerateFL
 galbanum oxyacetateFR
 geranyl isovalerateFL/FR
 geranyl methyl ethyl acetateFL/FR
4-heptanoneFL/FR
(Z)-3-hepten-1-yl acetateFL/FR
 heptyl 2-methyl butyrateFL
(E)-2-hexen-1-alFL/FR
(Z)-3-hexen-1-al diethyl acetalFL/FR
(E)-2-hexen-1-al dimethyl acetalFL
(Z)-3-hexen-1-al dimethyl acetal 
(E)-2-hexen-1-olFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(E)-2-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
(Z)-3-hexenoic acidFL
 hexyl 2-methyl butyrateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl formateFL/FR
 hexyl isobutyrateFL/FR
 linalyl butyrateFL/FR
 marine formateFR
 methyl (E)-2-hexenoateFL
 methyl (Z)-4-octenoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 4-(methyl thio) butyrateFL
2-methyl butyl acetateFL/FR
 methyl butyrateFL
 methyl citronellateFL/FR
 methyl hexanoateFL/FR
2-methyl hexanoic acidFL/FR
 methyl isovalerateFL/FR
 methyl octenoateFL/FR
 methyl valerateFL/FR
2-methyl-2-hexenoic acidFL
2-methyl-4-pentenoic acidFL
2-nonanolFL/FR
 nonyl isovalerateFL/FR
(E)-2-octen-1-alFL/FR
(Z)-5-octen-1-yl propionateFL/FR
2-pentanoneFL/FR
(E)-2-penten-1-alFL/FR
 phenethyl hexanoateFL/FR
 pineapple hydroxyhexanoateFL/FR
 pineapple pentenoateFL/FR
 prenyl acetateFL/FR
isopropyl acetateFL/FR
 propyl heptanoateFL/FR
isopropyl hexanoateFL/FR
 propyl isobutyrateFL/FR
isopropyl isobutyrateFL/FR
 propyl isovalerateFL/FR
isopropyl isovalerateFL/FR
isopropyl octanoateFL/FR
 propyl propionateFL/FR
isopropyl propionateFL/FR
 sorbyl propionateFL/FR
 tropical 3-thiobutyrateFL/FR
 violet methyl carbonateFR
potential uses :
 apple
 banana
 pear
 pineapple
 tutti frutti
natural occurrence in :    note
 nicotiana longiflora S
 pineapple  

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