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
fl. number :09.198
molar refractivity :50.11 ± 0.3 cm3
parachor :452.1 ± 4.0 cm3
index of refraction :1.421 ± 0.02
surface tension :27.4 ± 3.0 dyne/cm
density :0.872 ± 0.06 g/cm3
polarizability :19.86 ± 0.5 10-24cm3
XlogP : 3.50
XlogP3-AA : 3.20
molecular weight : 172.2646000 (IUPAC)
formula :C10 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified

Suppliers :
Frutarom :ISOAMYL VALERATE
≥98.00% (sum of isomers), NI, Kosher
Odor:  Fresh, Fruity, Sweet
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

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 - calc. : 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 :
 
recommendation for isoamyl valerate 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
(EINECS) number :218-081-8
chemidplus :002050091
EPA Substance Registry Services :2050-09-1
dtp/nci :7006

references :
 3-methylbutyl pentanoate
fl. number :09.198
NIST Chemistry WebBook :905959931
pubchem :217125

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
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

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl 10-undecenoate
 allyl 3,5,5-trimethyl hexanoate
 allyl amyl glycolate
 allyl butyrate
 allyl cinnamate
 allyl cyclohexyl acetate
 allyl cyclohexyl butyrate
 allyl cyclohexyl propionate
 allyl cyclohexyl valerate
 allyl heptanoate
 allyl hexanoate
 allyl isovalerate
 allyl nonanoate
 allyl octanoate
 allyl phenoxyacetate
 allyl propionate
 allyl salicylate
 allyl sorbate
 amyl 2-methyl butyrate
isoamyl 2-methyl butyrate
isoamyl 3-(2-furan) propionate
isoamyl 3-methyl thiopropionate
 amyl butyrate
 amyl hexanoate
isoamyl hexanoate
 amyl isobutyrate
isoamyl isobutyrate
 amyl isovalerate
isoamyl isovalerate
isoamyl octanoate
 amyl propionate
isoamyl propionate
 amyl valerate
 apple crotonate
 apple ketal
 benzyl ethyl ether
 benzyl isovalerate
 benzyl octanoate
 benzyl propionate
isobornyl isovalerate
isobutyl 2-butenoate
isobutyl acetate
 butyl butyrate
isobutyl butyrate
isobutyl furyl propionate
 butyl heptanoate
 butyl hexanoate
isobutyl hexanoate
 butyl isobutyrate
isobutyl isobutyrate
 butyl isovalerate
isobutyl isovalerate
 butyl valerate
 cherry pentenoate
 cinnamyl isobutyrate
 cinnamyl isovalerate
 citronellyl isovalerate
 cognac heptanone
 cyclohexyl butyrate
 cyclohexyl hexanoate
 cyclohexyl isovalerate
(E)-alpha-damascone
(Z)-alpha-damascone
alpha-damascone
gamma-damascone
3-decen-2-one
 diethyl 1-malate
 diethyl malonate
 ethyl (E,Z)-2,4-decadienoate
 ethyl (E)-2-decenoate
 ethyl (E)-2-octenoate
 ethyl (E)-4-decenoate
 ethyl (Z)-3-hexenoate
 ethyl (Z)-4-octenoate
 ethyl 2-methyl butyrate
 ethyl 3-(2-furyl) propanoate
 ethyl 3-hexenoate
 ethyl 3-hydroxyhexanoate
 ethyl 3-methyl valerate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetoacetate
 ethyl butyrate
 ethyl cyclohexane propionate
 ethyl decanoate
 ethyl heptanoate
 ethyl hexanoate
 ethyl isovalerate
 ethyl levulinate
 ethyl methyl mercaptopropionate
 ethyl propionate
 ethyl safranate
 ethyl valerate
 fruity ketal
 furfuryl valerate
 galbanum ketone
 galbanum oxathiane
 galbanum oxyacetate
 geranyl acetoacetate
 geranyl isovalerate
 geranyl methyl ethyl acetate
 grape butyrate
 green acetate
4-heptanone
 heptyl 2-methyl butyrate
 heptyl formate
 heptyl isobutyrate
 herbal ethanone
 hexanal diethyl acetal
(Z)-3-hexen-1-al
2-hexen-1-al
3-hexen-1-al
(E)-2-hexen-1-al diethyl acetal
(Z)-3-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
(E)-2-hexen-1-al dimethyl acetal
(Z)-3-hexen-1-al dimethyl acetal
(Z)-3-hexen-1-yl 2-methyl butyrate
3-hexen-1-yl 2-methyl butyrate
(E)-2-hexen-1-yl acetate
(Z)-3-hexen-1-yl acetate
(E)-2-hexen-1-yl butyrate
(Z)-3-hexen-1-yl butyrate
(Z)-3-hexen-1-yl isobutyrate
(E)-2-hexen-1-yl isovalerate
(Z)-3-hexen-1-yl isovalerate
(Z)-3-hexen-1-yl methyl carbonate
(E)-2-hexen-1-yl propionate
(Z)-3-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
 hexyl 2-butenoate
 hexyl 2-furoate
 hexyl 2-methyl butyrate
 hexyl acetate
 hexyl butyrate
 hexyl formate
 hexyl isobutyrate
 hexyl octanoate
 linalyl hexanoate
 maltyl propionate
 marine formate
 melon valerate
 methyl (Z)-4-octenoate
 methyl 2-hexenoate
 methyl 2-methyl butyrate
 methyl 2-methyl valerate
 methyl 4-(methyl thio) butyrate
 methyl 4-methyl valerate
2-methyl butyl isovalerate
 methyl butyrate
 methyl citronellate
 methyl heptenone
 methyl hexanoate
 methyl isobutyrate
 methyl isovalerate
 methyl octenoate
 methyl propionate
 methyl valerate
4-methyl-2-penten-1-al
2-methyl-3,(5 or 6)-ethoxypyrazine
 nonyl isovalerate
(Z)-5-octen-1-yl propionate
3-octyl acetate
(E)-2-penten-1-al
 phenethyl hexanoate
 phenoxyethyl isobutyrate
2-phenyl propyl isobutyrate
 pineapple heptadienone 10%
 pineapple hydroxyhexanoate
 pineapple pentenoate
isopropyl 2-methyl butyrate
 propyl butyrate
isopropyl butyrate
 propyl heptanoate
 propyl hexanoate
isopropyl hexanoate
isopropyl isobutyrate
 propyl isovalerate
isopropyl isovalerate
 propyl propionate
isopropyl propionate
 propyl tiglate
 sorbyl isobutyrate
 sorbyl propionate
 tetrahydrofurfuryl butyrate
(E)-2-tridecen-1-yl acetate
 tropical 3-thiobutyrate
 tropical ionone
 tropical oxathiane
2-undecanone
 vanilla carboxylate

(odor and/or flavor) used in :
 apple
 apple crabapple
 apricot
 banana
 blackberry
 cherry black cherry
 cider
 date
 grape
 grenadine
 honey miel
 peach blossom
 quince
 rum

natural occurrence in :
apple
banana
pork cooked pork
rum
tomato



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