isoamyl valerate
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IUPAC Name - 3-methylbutyl pentanoate
InChI - InChI=1/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3
InChIKey - UBLAMKHIFZBBSS-UHFFFAOYAS
SMILES - CCCCC(=O)OCCC(C)C
CAS Number : 2050-09-1
(EINECS) Number :218-081-8
COE Number :648
Molar Refractivity :50.11 ± 0.3 cm3 (est)
Parachor :452.1 ± 4.0 cm3 (est)
Index of Refraction :1.421 ± 0.02 (est)
Surface Tension :27.4 ± 3.0 dyne/cm (est)
Density :0.872 ± 0.06 g/cm3 (est)
Polarizability :19.86 ± 0.5 10-24cm3 (est)
XlogP : 3.50 (est)
XlogP3-AA : 3.20 (est)
Molecular Weight : 172.2646000 (IUPAC) (PT) (112)
Formula :C10 H20 O2
Pherobase Floral:view
NMR Predictor :Predict
 
 
Category :flavor and fragrance agents

Suppliers :
Bell :isoAmyl Valerate
Frutarom :ISOAMYL VALERATE
≥98.00% (sum of isomers), NI, Kosher
Odor:  Fresh, Fruity, Sweet
Suggested Uses: Apple, Apricot, Chocolate, Grape, Hard Fruits, Soft Fruits
Grau Aromatics :iso-AMYL-VALERATE
NI, Kosher
Inoue :isoAMYL VALERATE
Penta :isoamyl valerate

Organoleptics :
Odor Type :fruity
Odor Strength :medium
Odor Description:
at 100.00 %.  
ripe apple
Taste Description:
strawberry

Properties :
Appearence :colorless clear liquid
Assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
Specific Gravity :0.85800 to 0.86700 @ 25.00 °C.
Pounds per Gallon - est. : 7.139 to 7.214
Refractive Index :1.41000 to 1.41800 @ 20.00 °C.
Boiling Point : 185.00 to 186.00 °C. @ 760.00 mm Hg
Vapor Density :5.9 ( Air = 1 )
Flash Point : 149.00  °F.  TCC  ( 65.00 °C. )
logP (o/w) : 3.71

Safety :
Most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
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 36/39 - Wear suitable clothing and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 

Safety in Use :
Category :flavor and fragrance agents
 
Recommendation for isoamyl valerate fragrance usage levels up to :
  5.0000 % in the fragrance concentrate.

Safety References :
EPI System :view
Canada Domestic Sub. List :Yes
 
WGK Germany :2
 
 
 
 
3-methylbutyl pentanoate
dtp/nci :7006
(EINECS) Number :218-081-8
Chemidplus :002050091
EPA Substance Registry Services :2050-09-1

References :
 
3-methylbutyl pentanoate
NIST Chemistry WebBook :905959931
Pubchem :217125

Cosmetics :
Cosmetic Uses : perfuming agents

Other :
CosIng :cosmetic data
Export Tariff Code :2915.60.0000
FMA :listed
VCF-Online: VCF Volatile Compounds in Food
Synonyms :
3-methyl butyl pentanoate
3-methyl butyl valerate
3-methylbutyl pentanoate
 pentanoic acid 3-methyl butyl ester

Similar Products:    note
 allyl valerate
 allyl isovalerate
 amyl valerate
 amyl isovalerate
isoamyl isovalerate
para-anisyl isovalerate
para-anisyl valerate
 benzyl valerate
 benzyl isovalerate
 bornyl valerate
 bornyl isovalerate
(-)-bornyl isovalerate
isobornyl isovalerate
S-sec-butyl thioisovalerate
 butyl valerate
 butyl isovalerate
isobutyl valerate
isobutyl isovalerate
 carvyl isovalerate
 cinnamyl valerate
 cinnamyl isovalerate
 citronellyl valerate
 citronellyl isovalerate
para-cresyl valerate
para-cresyl isovalerate
 cyclohexyl valerate
 cyclohexyl isovalerate
 cyclotene isovalerate
 decyl valerate
 decyl isovalerate
 ethyl valerate
 ethyl isovalerate
 eugenyl isovalerate
 furfuryl isovalerate
 furfuryl valerate
 geranyl valerate
 geranyl isovalerate
(E)-2-hepten-1-yl isovalerate
 heptyl isovalerate
sec-heptyl isovalerate
 heptyl valerate
(E)-2-hexen-1-yl valerate
(E)-2-hexen-1-yl isovalerate
(Z)-3-hexen-1-yl valerate
(Z)-3-hexen-1-yl isovalerate
 hexyl valerate
 hexyl isovalerate
 linalyl valerate
 linalyl isovalerate
 menthyl valerate
 menthyl isovalerate
 methyl 2-methyl valerate
 methyl 4-methyl valerate
2-methyl butyl isovalerate
4-methyl pentyl isovalerate
 methyl thio isovalerate
 methyl valerate
 methyl isovalerate
 myrtenyl isovalerate
 neryl isovalerate
 nonyl isovalerate
 nonyl valerate
 octyl valerate
 octyl isovalerate
 phenethyl isovalerate
2-phenethyl valerate
3-phenyl propyl isovalerate
 phenyl propyl valerate
S-prenyl thioisovalerate
isopropyl thioisovalerate
 propyl valerate
 propyl isovalerate
isopropyl valerate
isopropyl isovalerate
 rhodinyl isovalerate
 terpinyl isovalerate
 terpinyl valerate

Soluble in :
 alcohol

Insoluble in :
 water

Potential Blenders :    note
 allyl 10-undecenoateFL/FR
 allyl 3,5,5-trimethyl hexanoateFL/FR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl acetateFL/FR
 allyl cyclohexyl butyrateFL/FR
 allyl cyclohexyl propionateFL/FR
 allyl cyclohexyl valerateFL
 allyl heptanoateFL/FR
 allyl hexanoateFL/FR
 allyl isovalerateFL/FR
 allyl nonanoateFL/FR
 allyl octanoateFL/FR
 allyl phenoxyacetateFL/FR
 allyl propionateFL/FR
 allyl salicylateFR
 allyl sorbateFL/FR
 amyl 2-methyl butyrateFL/FR
isoamyl 2-methyl butyrateFL/FR
isoamyl 3-(2-furan) propionateFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl butyrateFL/FR
 amyl hexanoateFL/FR
isoamyl hexanoateFL/FR
 amyl isobutyrateFL/FR
isoamyl isobutyrateFL/FR
 amyl isovalerateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
 amyl propionateFL/FR
isoamyl propionateFL/FR
 amyl valerateFL/FR
 apple crotonateFR
 apple ketalFL/FR
 benzyl ethyl etherFL/FR
 benzyl isovalerateFL/FR
 benzyl octanoateFL/FR
 benzyl propionateFL/FR
isobornyl isovalerateFL/FR
isobutyl 2-butenoateFL/FR
isobutyl acetateFL/FR
 butyl butyrateFL/FR
isobutyl butyrateFL/FR
isobutyl furyl propionateFL/FR
 butyl heptanoateFL/FR
 butyl hexanoateFL/FR
isobutyl hexanoateFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl isovalerateFL/FR
 butyl valerateFL/FR
 cherry pentenoateFL/FR
 cinnamyl isobutyrateFL/FR
 cinnamyl isovalerateFL/FR
 citronellyl isovalerateFL/FR
 cognac heptanoneFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl hexanoateFL/FR
 cyclohexyl isovalerateFL/FR
(E)-alpha-damasconeFL/FR
(Z)-alpha-damasconeFL/FR
alpha-damasconeFL/FR
gamma-damasconeFR
3-decen-2-oneFL/FR
 diethyl 1-malateFL
 diethyl malonateFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl (E)-2-decenoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl (Z)-3-hexenoateFL/FR
 ethyl (Z)-4-octenoateFL/FR
 ethyl 2-methyl butyrateFL/FR
 ethyl 3-(2-furyl) propanoateFL/FR
 ethyl 3-hexenoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl butyrateFL/FR
 ethyl cyclohexane propionateFL/FR
 ethyl decanoateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl levulinateFL/FR
 ethyl methyl mercaptopropionateFL/FR
 ethyl propionateFL/FR
 ethyl safranateFR
 ethyl valerateFL/FR
 fruity ketalFL/FR
 furfuryl valerateFL
 galbanum ketoneFR
(Z)-galbanum oxathianeFL/FR
 galbanum oxyacetateFR
 geranyl 2-methyl butyrateFL/FR
 geranyl acetoacetateFL/FR
 geranyl isovalerateFL/FR
 grape butyrateFL/FR
 green acetateFR
4-heptanoneFL/FR
 heptyl 2-methyl butyrateFL
 heptyl formateFL/FR
 heptyl isobutyrateFL/FR
 herbal ethanoneFR
 hexanal diethyl acetalFL/FR
(Z)-3-hexen-1-alFL/FR
2-hexen-1-alFL
3-hexen-1-alFL/FR
(E)-2-hexen-1-al diethyl acetalFL
(Z)-3-hexen-1-al diethyl acetalFL/FR
2-hexen-1-al diethyl acetalFL
(E)-2-hexen-1-al dimethyl acetalFL
(Z)-3-hexen-1-al dimethyl acetal 
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(E)-2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(E)-2-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl methyl carbonateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
 hexyl 2-butenoateFL/FR
 hexyl 2-furoateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl formateFL/FR
 hexyl isobutyrateFL/FR
 hexyl octanoateFL/FR
 linalyl hexanoateFL/FR
 maltyl propionateFL/FR
 marine formateFR
 melon valerateFL/FR
 methyl (E)-2-octenoateFL/FR
 methyl (Z)-4-octenoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 2-methyl butyrateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
2-methyl butyl isovalerateFL/FR
 methyl butyrateFL
 methyl citronellateFL/FR
 methyl heptenoneFL/FR
 methyl hexanoateFL/FR
 methyl isobutyrateFL/FR
 methyl isovalerateFL/FR
 methyl propionateFL/FR
 methyl valerateFL/FR
4-methyl-2-penten-1-alFL
2-methyl-3-ethoxypyrazineFL
 nonyl isovalerateFL/FR
(Z)-5-octen-1-yl propionateFL/FR
3-octyl acetateFL/FR
(E)-2-penten-1-alFL/FR
 phenethyl hexanoateFL/FR
 phenoxyethyl isobutyrateFL/FR
2-phenyl propyl isobutyrateFL/FR
 pineapple heptadienone 10%FR
 pineapple hydroxyhexanoateFL/FR
 pineapple pentenoateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl butyrateFL/FR
isopropyl butyrateFL/FR
 propyl heptanoateFL/FR
 propyl hexanoateFL/FR
isopropyl hexanoateFL/FR
isopropyl isobutyrateFL/FR
 propyl isovalerateFL/FR
isopropyl isovalerateFL/FR
 propyl propionateFL/FR
isopropyl propionateFL/FR
 propyl tiglateFL/FR
 sorbyl isobutyrateFL/FR
 sorbyl propionateFL
 tetrahydrofurfuryl butyrateFL/FR
(E)-2-tridecen-1-yl acetateFL/FR
 tropical 3-thiobutyrateFL/FR
 tropical iononeFL/FR
 tropical oxathianeFL/FR
2-undecanoneFL/FR
 vanilla carboxylateFL/FR

Potential Uses :
 appleFR
 apple crabapple 
 apricotFR
 bananaFR
 blackberryFR
 cherry blackFR
 cider 
 dateFR
 grapeFR
 grenadineFL
 honey mielFR
 peach blossomFR
 quinceFR
 saffronFR

Natural Occurrence in :    note
 apple  
 banana  
 pork cooked pork  
 rum  
 tomato  



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