3-(5-methyl-2-furyl) butanal
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IUPAC name :2-(5-methylfuran-2-yl)butanal
InChI :InChI=1/C9H12O2/c1-3-8(6-10)9-5-4-7(2)11-9/h4-6,8H,3H2,1-2H3
InChIKey :PFLUFBMKOXFWSD-UHFFFAOYAH
SMILES :CCC(C=O)C1=CC=C(O1)C
cas number :31704-80-0
(EINECS) number :250-771-4
fema number :3307
coe number :10355
jecfa number :1500
fl. number :13.058
molar refractivity :42.38 ± 0.3 cm3
parachor :362.6 ± 4.0 cm3
index of refraction :1.468 ± 0.02
surface tension :32.0 ± 3.0 dyne/cm
density :0.998 ± 0.06 g/cm3
polarizability :16.80 ± 0.5 10-24cm3
XlogP : 1.60
molecular weight : 152.1903800 (IUPAC)
formula :C9 H12 O2
NMR Predictor :Predict
 
 
IUPAC name :(3R)-3-(5-methylfuran-2-yl)butanal
InChI :InChI=1/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3/t7-/m1/s1
InChIKey :DFSVNSCDOZSUCT-SSDOTTSWBW
SMILES :CC1=CC=C(O1)[C@H](C)CC=O
cas number :31704-80-0  (R)
molar refractivity :42.38 ± 0.3 cm3
parachor :362.6 ± 4.0 cm3
index of refraction :1.468 ± 0.02
surface tension :32.0 ± 3.0 dyne/cm
density :0.998 ± 0.06 g/cm3
polarizability :16.80 ± 0.5 10-24cm3
XlogP : 1.60
molecular weight : 152.1903800 (IUPAC)
formula :C9 H12 O2
NMR Predictor :Predict
 
 
IUPAC name :(3S)-3-(5-methylfuran-2-yl)butanal
InChI :InChI=1/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3/t7-/m0/s1
InChIKey :DFSVNSCDOZSUCT-ZETCQYMHBY
SMILES :CC1=CC=C(O1)[C@@H](C)CC=O
cas number :31704-80-0  (S)
molar refractivity :42.38 ± 0.3 cm3
parachor :362.6 ± 4.0 cm3
index of refraction :1.468 ± 0.02
surface tension :32.0 ± 3.0 dyne/cm
density :0.998 ± 0.06 g/cm3
polarizability :16.80 ± 0.5 10-24cm3
XlogP : 1.60
molecular weight : 152.1903800 (IUPAC)
formula :C9 H12 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Endeavour :3-(5-Methyl-2-furyl)butanal
99%
Givaudan :3-(5-Methyl-2-furyl)butanal
≥98%, Kosher
Odor:  Watermelon,Cucumber,Cyclamen,Floral
This is a chemical with floral notes that can contribute to tea and floral type flavours.
Penta :3-(5-methyl-2-furyl) butanal
SAFC Global® :3-(5-Methyl-2-furyl)butanal
≥99%
Odor:  vegetable; fruity
Treatt :3-(5-Methyl-2-furyl)butanal
Odor:  Green/vegetable, fruity/fatty undertones
organoleptics :
odor type :green
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		green vegetable fruity fatty watermelon cucumber cyclamen floral
odor description:
Green, vegetable, fruity with fatty nuances
Mosciano, Gerard P&F 16, No. 3, 79, (1991)
taste description:
at 10.00 ppm.  		Green,fruity with fatty nuances
Mosciano, Gerard P&F 16, No. 3, 79, (1991)
properties :
appearence :colorless to pale yellow clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.00600 to 1.01200 @ 25.00 °C.
pounds per gallon - calc. : 8.371 to 8.421
refractive index :1.57500 to 1.58100 @ 20.00 °C.
boiling point : 93.00 to 94.00 °C. @ 14.00 mm Hg
boiling point : 88.00 to 91.00 °C. @ 12.00 mm Hg
acid value : 3.00  max.  KOH/g
flash point : 136.00  °F.  TCC  ( 57.78 °C. )
logP (o/w) : 2.28
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
 
recommendation for 3-(5-methyl-2-furyl) butanal fragrance usage levels up to :
 not for fragrance use.
recommendation for 3-(5-methyl-2-furyl) butanal flavor usage levels up to :
  10.0000 ppm in the flavor.
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1989
 
WGK Germany :3
 
 
 
 
2-(5-methylfuran-2-yl)butanal
(EINECS) number :250-771-4
chemidplus :031704800
EPA Substance Registry Services :31704-80-0
 
(3R)-3-(5-methylfuran-2-yl)butanal
 
(3S)-3-(5-methylfuran-2-yl)butanal
references :
 
2-(5-methylfuran-2-yl)butanal
fl. number :13.058
jecfa number :1500
pubchem :198296
 
(3R)-3-(5-methylfuran-2-yl)butanal
pubchem :43615743
 
(3S)-3-(5-methylfuran-2-yl)butanal
pubchem :43765165
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
3,5-dimethyl furan-2-propionaldehyde
beta5-dimethyl-2-furan propanal
beta5-dimethyl-2-furan propionaldehyde
3,5-methyl-2-furyl butyraldehyde
3-(5-methyl-2-furyl) butyraldehyde
3-(5-methyl-2-furyl)butanal
2-(5-methylfuran-2-yl)butanal
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde dihexyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
 acetyl butyrylFL/FR
 allyl cyclohexyl hexanoateFL/FR
 allyl tiglateFL
alpha-amyl cinnamaldehyde diethyl acetalFR
 amyl hexanoateFL/FR
 benzyl octanoateFL/FR
 berry pentadienoateFL/FR
 buchu mercaptanFL/FR
 butyl 2-methyl butyrateFL/FR
isobutyl undecylenateFL/FR
 citronellyl propionateFL/FR
 cognac heptanoneFL/FR
gamma-damasconeFR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
 decyl propionateFL/FR
 dihydroxyacetophenoneFL
6,8-dimethyl-2-nonanolFR
 ethyl (E)-2-hexenoateFL/FR
 ethyl (E)-4-decenoateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
2-ethyl-4-butanolFL/FR
2-ethyl-4,5-dimethyl oxazoleFL
 fir carboxylateFR
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 grapefruit menthaneFL/FR
 green dioxolaneFR
(E,E)-2,4-heptadien-1-olFL
3-heptanoneFL/FR
(E)-2-hepten-1-alFL
(Z)-4-hepten-1-alFL/FR
(E)-2-hepten-1-yl acetateFL/FR
 heptyl isobutyrateFL/FR
 hexanal propylene glycol acetalFL/FR
(E)-4-hexen-1-alFL
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
4-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-2-hexenoateFL/FR
(Z)-3-hexen-1-yl (E)-crotonateFL/FR
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(E)-2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-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
1-hexen-3-yl acetate 
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl pivalateFR
 hexyl propionateFL/FR
 lily propanolFR
 linalyl hexanoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 4-pentenoateFL
 methyl benzyl disulfideFL
(E)-methyl geranateFL/FR
2-methyl thiazoleFL
4-(methyl thio) butanolFL
3-(methyl thio) hexanolFL
 methyl valerateFL/FR
3-methyl valeric acidFL
3-methyl-2-cyclopenten-1-oneFL
(Z)-6-nonen-1-olFL/FR
2,4-octadien-1-alFL
(Z)-3-octen-1-olFL/FR
2-octen-1-olFL/FR
 octyl heptanoateFL/FR
 papaya isobutyrateFL/FR
(E)-2-penten-1-alFL/FR
1-penten-3-olFL/FR
 petal pyranoneFL/FR
4-phenyl-2-butyl acetateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
2-propyl pyrazineFL
 propyl thioacetateFL
isopropyl tiglateFL/FR
2-isopropyl-3-(methyl thio) pyrazineFL
 propylene glycol acetone ketalFL
 sorbyl isobutyrateFL/FR
3-tetrahydrothiophenoneFL
 thiogeraniolFL/FR
 tropical thiazoleFL/FR
gamma-undecalactoneFL/FR
 valeraldehyde diethyl acetalFL
isovaleraldehyde diethyl acetalFL/FR
 woody acetateFR
potential uses :
 beverage
 confection
 cucumber
 cyclamen
 dairy
 floral
 horseradish
 mango
 melon watermelon muskmelon cantaloupe
 nut pecan
 sugar
 tea
natural occurrence in :    note
 found in nature  

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