methyl 2-methyl valerate
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IUPAC name :methyl 2-methylpentanoate
InChI :InChI=1/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3
InChIKey :ZTULNMNIVVMLIU-UHFFFAOYAZ
SMILES :CCCC(C)C(=O)OC
cas number :2177-77-7
(EINECS) number :218-543-9
fema number :3707
jecfa number :213
fl. number :09.549
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 : 1.90
molecular weight : 130.1848600 (IUPAC)
formula :C7 H14 O2
NMR Predictor :Predict
 
 
IUPAC name :methyl (2R)-2-methylpentanoate
InChI :InChI=1/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3/t6-/m1/s1
InChIKey :ZTULNMNIVVMLIU-ZCFIWIBFBY
SMILES :CCC[C@@H](C)C(=O)OC
cas number :2177-77-7  (R)
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 : 1.90
molecular weight : 130.1848600 (IUPAC)
formula :C7 H14 O2
NMR Predictor :Predict
 
 
IUPAC name :methyl (2S)-2-methylpentanoate
InChI :InChI=1/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKey :ZTULNMNIVVMLIU-LURJTMIEBW
SMILES :CCC[C@H](C)C(=O)OC
cas number :2177-77-7  (S)
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 : 1.90
molecular weight : 130.1848600 (IUPAC)
formula :C7 H14 O2
NMR Predictor :Predict
 
 
export tariff code :2915.90.0000
fda reg :unspecified
Suppliers :
Grau Aromatics :METHYL-2-METHYLVALERATE
NI, Kosher
Penta :methyl 2-methyl pentanoate
SAFC Global® :Methyl 2-methylpentanoate
≥98%
Odor:  hazelnut; fruity
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 berry apple tropical
odor description:
Fruity, sweet, berry, pineapple, apple, banana, green melon and tropical
Mosciano, Gerard P&F 18, No. 3, 53, (1993)
taste description:
at 5.00 ppm.  		Fruity, green apple, grape, bubble gum and pineapple-like
Mosciano, Gerard P&F 18, No. 3, 53, (1993)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.87100 to 0.88100 @ 25.00 °C.
pounds per gallon - calc. : 7.248 to 7.331
refractive index :1.39800 to 1.40800 @ 20.00 °C.
boiling point : 45.00 °C. @ 0.20 mm Hg
boiling point : 85.00 °C. @ 18.00 mm Hg
vapor pressure :6.00000 mm/Hg @ 20.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 90.00  °F.  TCC  ( 32.22 °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 :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.15 (μg/capita/day)
 
recommendation for methyl 2-methyl valerate fragrance usage levels up to :
  3.0000 % in the fragrance concentrate.
recommendation for methyl 2-methyl valerate flavor usage levels up to :
  5.0000 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
WISER :UN 3272
 
WGK Germany :3
 
 
 
 
methyl 2-methylpentanoate
(EINECS) number :218-543-9
chemidplus :002177777
EPA Substance Registry Services :2177-77-7
 
methyl (2R)-2-methylpentanoate
 
methyl (2S)-2-methylpentanoate
references :
 
methyl 2-methylpentanoate
fl. number :09.549
jecfa number :213
NIST Chemistry WebBook :2937947723
pubchem :203838
 
methyl (2R)-2-methylpentanoate
pubchem :43607071
 
methyl (2S)-2-methylpentanoate
pubchem :43763754
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 fruity valerate
 methyl 2-methyl pentanoate
 methyl 2-methylpentanoate
2-methyl pentanoic acid methyl ester
2-methyl valeric acid methyl ester
Similar Products:    note
 amyl 2-methyl valerate
 butyl 2-methyl valerate
 ethyl 2-methyl valerate
2-methyl pentyl 2-methyl valerate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetaldehyde ethyl phenethyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
 acetoin butyrateFL
2-acetyl furanFL/FR
 acetyl methyl anthranilateFL/FR
 allyl amyl glycolateFR
 allyl benzoateFR
 allyl butyrateFL/FR
 allyl cyclohexyl propionateFL/FR
 allyl hexanoateFL/FR
 allyl octanoateFL/FR
 allyl propionateFL/FR
 allyl tiglateFL
 ambrette seed absoluteFL/FR
delta6-isoambrettolideFL/FR
isoamyl 2-methyl butyrateFL/FR
isoamyl 3-methyl thiopropionateFL
isoamyl acetateFL/FR
isoamyl benzoateFL/FR
 amyl butyrateFL/FR
isoamyl butyrateFL/FR
isoamyl isovalerateFL/FR
isoamyl propionateFL/FR
isoamyl salicylateFL/FR
para-anisaldehydeFL/FR
para-anisyl acetateFL/FR
para-anisyl alcoholFL/FR
para-anisyl propanalFR
 artemisyl ketoneFL/FR
 benzaldehydeFL/FR
 benzyl acetateFL/FR
 benzyl alcoholFL/FR
 benzyl benzoateFL/FR
 benzyl butyrateFL/FR
 benzyl cinnamateFL/FR
 benzyl isobutyrateFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
3-benzyl-4-heptanoneFL/FR
 bergamot oilFL/FR
 berry hexanoateFR
 berry pentadienoateFL/FR
 bisaboleneFL/FR
 blackberry 
 blackberry thiophenoneFL/FR
 blood orange oilFL/FR
 bois de rose oilFL/FR
 bornyl valerateFL/FR
 buchu mercaptanFL/FR
 butyl anthranilateFL/FR
isobutyl anthranilateFL/FR
isobutyl butyrateFL/FR
 butyl hexanoateFL/FR
isobutyl isobutyrateFL/FR
isobutyl isovalerateFL/FR
 butyl valerateFL/FR
isobutyl-3-(methyl thio) butyrateFL/FR
 campholene acetateFL/FR
alpha-campholenic alcoholFL/FR
 cassis pentanoneFL/FR
 citralFL/FR
 citronellyl acetateFL/FR
 citrus carbaldehydeFR
 clary sage oilFL/FR
 conifer acetateFL/FR
ortho-cresyl isobutyrateFL/FR
 cyclamen aldehydeFL/FR
 cyclohexyl carboxylic acidFL/FR
 cyclohexyl ethyl acetateFL/FR
 cyclohexyl ethyl alcoholFL/FR
beta-damascenoneFL/FR
alpha-damasconeFL/FR
 davana oilFL/FR
 decanalFL/FR
 diethyl malonateFL/FR
 dihydro-alpha-iononeFL/FR
isodihydrolavandulalFL/FR
 dihydromyrcenolFL/FR
 dimethyl anthranilateFL/FR
 dipropyl trisulfideFL
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl 2-methyl-2-pentenoateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-octenoateFL
 ethyl 3-oxohexanoateFL
 ethyl acetoacetateFL/FR
 ethyl butyrateFL/FR
2-ethyl butyric acidFL/FR
 ethyl cinnamateFL/FR
 ethyl heptanoateFL/FR
 ethyl levulinateFL/FR
 ethyl maltolFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl nonanoateFL/FR
 ethyl ortho-anisateFL/FR
 ethyl valerateFL/FR
 ethyl vanillinFL/FR
 filbert hexenoneFL/FR
 fir balsam absoluteFR
 fir needle oilFL/FR
 floral pyranolFR
 fruity ketalFL/FR
 furfuryl isovalerateFL
(E)-furfurylidene phenyl acetaldehydeFL
 genet absoluteFL/FR
 geranyl acetateFL/FR
(E)-geranyl acetoneFL/FR
 geranyl butyrateFL/FR
 geranyl isovalerateFL/FR
 geranyl methyl tiglate 
 geranyl propionateFL/FR
 grapefruit menthaneFL/FR
 grapefruit pentanolFR
 green acetateFR
 heliotropyl acetateFL/FR
 heliotropyl acetoneFL/FR
 heliotropyl isobutyrateFL/FR
 heptanal dimethyl acetalFL/FR
 herbal undecanoneFR
(Z)-3-hexen-1-olFL/FR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl phenyl acetateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl 2-methyl-3-pentenoateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hexyl tiglateFL/FR
 hotrienolFL/FR
 hyacinth etherFR
2'-hydroxyacetophenoneFL/FR
beta-iononeFL/FR
beta-ionone epoxideFL/FR
beta-ionyl acetateFL/FR
2,4-ivy carbaldehydeFL/FR
 jambu oleoresinFL
 juniper berry oleoresinFL/FR
 leaf acetalFL/FR
 leather propionateFR
 leerallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 lychee mercaptan acetateFL/FR
 maltyl isobutyrateFL/FR
 maltyl propionateFL/FR
 mango thiolFL/FR
 melon heptenalFL/FR
 melon nonenoateFL/FR
1-para-menthene-8-thiolFL/FR
dextro,laevo-menthyl acetateFL/FR
3-mercapto-2-butanoneFL
3-mercaptohexyl acetateFL
3-mercaptohexyl butyrateFL
3-mercaptohexyl hexanoateFL
 methyl (E)-cinnamateFL/FR
 methyl 2-(methyl thio) butyrateFL
 methyl beta-ionolFR
 methyl cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl furfuryl disulfideFL
 methyl heptanoateFL/FR
 methyl heptenoneFL/FR
 methyl nonanoateFL
 methyl propionateFL/FR
S-(methyl thio) hexanoateFL
 methyl thiomethyl butyrateFL
2-methyl-2-pentenoic acidFL/FR
2-methyl-3-pentenoic acidFL/FR
 muguet carboxaldehydeFR
 nerolin fragarolFL/FR
 neryl acetateFL/FR
 neryl isobutyrateFL/FR
(E,Z)-2,6-nonadien-1-olFL/FR
 nonanalFL/FR
3-nonen-2-oneFL/FR
 nonyl acetateFL/FR
 ocean propanalFL/FR
beta-ocimeneFL/FR
delta-octalactoneFL/FR
 octanalFL/FR
(Z)-5-octen-1-olFL/FR
(E)-2-octen-1-yl butyrateFL/FR
3-octen-2-oneFL/FR
(E)-2-octen-4-olFL
2-octen-4-oneFL/FR
 octyl propionateFL/FR
 orange oilFL/FR
 orris root resinoidFL/FR
 osmanthus absoluteFL/FR
 passiflora acetateFL/FR
1-penten-3-olFL/FR
 petitgrain oilFL/FR
 phenethyl acetateFL/FR
 phenethyl butyrateFL/FR
 phenethyl isobutyrateFL/FR
2-phenethyl isothiocyanateFL
 phenethyl isovalerateFL/FR
1-phenethyl mercaptanFL
 phenethyl pivalateFL/FR
3-phenyl propyl isovalerateFL/FR
 phenyl propyl valerateFL/FR
 pine needle oil dwarfFL/FR
 plum crotonateFR
isopropenyl acetateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl acetateFL/FR
 propyl formateFL/FR
isopropyl formateFL/FR
 propyl heptanoateFL/FR
 propyl hexanoateFL/FR
isopropyl hexanoateFL/FR
 propyl isobutyrateFL/FR
 prune glycidateFR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 raspberry ketone methyl etherFL/FR
 rose butanoateFL/FR
 rose carboxylateFR
 santallFR
 strawberry furanoneFL/FR
 strawberry glycidate 1FL/FR
 strawberry glycidate 2FL/FR
 styralyl acetateFL/FR
 styralyl butyrateFL/FR
gamma-terpineneFL/FR
alpha-terpineolFL/FR
 terpinyl propionateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 tetrahydrofurfuryl propionateFL
 tetrahydroionyl acetateFR
 tetrahydrolinaloolFL/FR
 thiogeraniolFL/FR
4-(para-tolyl)-2-butanoneFL/FR
S-tropical 2-thiobutyrateFL
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical oxathianeFL/FR
 tropical thiazoleFL/FR
 tropical trithianeFL/FR
gamma-undecalactoneFL/FR
 vanilla carboxylateFL/FR
 violet leaf absoluteFL/FR
 violet methyl carbonateFR
 viridiflorolFL/FR
 woody amyleneFR
potential uses :
 apple
 apple blossom
 apple crabapple
 apple green apple
 apple red apple
 banana
 blossom tropical blossom
 boysenberry
 bramble arctic bramble blackberry
 briar sweet briar eglantine
 candy
 cloudberry bakeapple
 crabapple blossom
 curacao
 fig
 fruit
 grape
 hibiscus
 jackfruit
 lotus
 mango
 marigold tagete
 meat
 melon watermelon muskmelon cantaloupe
 mint
 papaya
 passion fruit
 pear
 pear bartlett pear
 pear blossom
 pear emperor pear
 pineapple
 quince
 reseda mignonette
 starfruit
 tropical
 tutti frutti
natural occurrence in :    note
 found in nature  

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