benzyl ethyl ether
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IUPAC Name - ethoxymethylbenzene
InChI - InChI=1/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey - AXPZDYVDTMMLNB-UHFFFAOYAN
SMILES - CCOCC1=CC=CC=C1
CAS Number : 539-30-0
(EINECS) Number :208-714-6
FEMA Number :2144
COE Number :521
Molar Refractivity :42.18 ± 0.3 cm3 (est)
Parachor :343.3 ± 4.0 cm3 (est)
Index of Refraction :1.493 ± 0.02 (est)
Surface Tension :31.3 ± 3.0 dyne/cm (est)
Density :0.938 ± 0.06 g/cm3 (est)
Polarizability :16.72 ± 0.5 10-24cm3 (est)
XlogP : 2.20 (est)
XlogP3 : 2.30 (est)
Molecular Weight : 136.1909800 (IUPAC) (PT) (112)
Formula :C9 H12 O
NMR Predictor :Predict
 
 
Category :flavor and fragrance agents

EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring :Benzyl ethyl ether.
Fl@vouring Number : 03.003
FDA Mainterm : BENZYL ETHYL ETHER.
FDA Regulation. :FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.

Suppliers :
Nanjing :benzene,(ethoxymethyl)-
orders in chinese.
Penta :benzyl ethyl ether
Pfaltz & Bauer :Benzyl Ethyl Ether

Organoleptics :
Odor Type :fruity
Odor Strength :medium
Odor Description:
at 100.00 %.  
powerful fruity pineapple

Properties :
Appearence :colorless clear oily liquid
Assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
Specific Gravity :0.94700 to 0.95100 @ 25.00 °C.
Pounds per Gallon - est. : 7.880 to 7.913
Refractive Index :1.49300 to 1.49800 @ 20.00 °C.
Boiling Point : 87.00 to 88.00 °C. @ 30.00 mm Hg
Boiling Point : 186.00 to 187.00 °C. @ 760.00 mm Hg
Vapor Pressure :0.92500 mm/Hg @ 25.00 °C.
Flash Ppoint : 143.00  °F.  TCC  ( 61.67 °C. )
logP (o/w) : 2.16

Safety :
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) :0.0024 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :2.00 (μg/capita/day)
Structure Class :II
 
Recommendation for benzyl ethyl ether fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
Recommendation for benzyl ethyl ether flavor usage levels up to :
  8.0000 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
 
 
 
 
ethoxymethylbenzene
(EINECS) Number :208-714-6
Chemidplus :000539300
EPA Substance Registry Services :539-30-0
dtp/nci :8066

References :
 
ethoxymethylbenzene
NIST Chemistry WebBook :1303956868
Pubchem :154177

Other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
Synonyms :
 benzyl ethyl oxide
 benzyl ethylether
 benzylethylether
(ethoxymethyl) benzene
(ethoxymethyl)benzene
 ethoxymethylbenzene
 ethyl benzyl ether

Soluble in :
 alcohol
 ether
 water, 1240 mg/L @ 25C (est)

Insoluble in :
 water

Potential Blenders :    note
2-acetyl furanFL/FR
 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 heptanoateFL/FR
 allyl hexanoateFL/FR
 allyl isovalerateFL/FR
 allyl nonanoateFL/FR
 allyl octanoateFL/FR
 allyl phenoxyacetateFL/FR
 allyl salicylateFR
 allyl sorbateFL/FR
 allyl tiglateFL
 ambrettolideFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl butyrateFL/FR
 amyl cinnamateFL/FR
isoamyl cinnamateFL/FR
 amyl hexanoateFL/FR
isoamyl hexanoateFL/FR
isoamyl isobutyrateFL/FR
isoamyl octanoateFL/FR
 amyl phenyl acetateFL/FR
isoamyl phenyl acetateFL/FR
 amyl propionateFL/FR
isoamyl propionateFL/FR
para-anisyl propanalFR
 benzyl isovalerateFL/FR
 benzyl octanoateFL/FR
3-benzyl-4-heptanoneFL/FR
 berry hexanoateFR
 blackberry thiophenoneFL/FR
 bois de rose oil brazilFL/FR
 buchu mercaptanFL/FR
isobutyl 2-butenoateFL/FR
 butyl 2-methyl butyrateFL/FR
 butyl butyrateFL/FR
isobutyl butyrateFL/FR
 butyl cinnamateFL/FR
isobutyl furyl propionateFL/FR
 butyl hexanoateFL/FR
isobutyl hexanoateFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl isovalerateFL/FR
 butyl valerateFL/FR
2-isobutyl-3,(5 and 6)-dimethyl pyrazineFL/FR
2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazineFL
 butyraldehydeFL
 campholene acetateFL/FR
 cherry pentenoateFL/FR
 chocolate pyrazine AFL/FR
 chocolate pyrazine BFL
 cinnamyl isobutyrateFL/FR
 cocoa butenalFL/FR
 cocoa hexenalFL/FR
 cocoa oleoresinFL/FR
 cocoa pentenalFL/FR
 cocoa propanalFL
3,6-cocoa pyrazineFL
 cognac heptanoneFL/FR
 conifer acetateFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl ethyl acetateFL/FR
 cyclohexyl hexanoateFL/FR
beta-damascenoneFL/FR
 dihydro-alpha-iononeFL/FR
 dihydrolinaloolFL/FR
2,5-dimethyl pyrazineFL/FR
2,6-dimethyl pyrazineFL/FR
4,5-dimethyl-2-ethyl thiazoleFL
3,6-dimethyl-3-octanolFL/FR
2,4-dimethyl-5-vinyl thiazoleFL
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl (Z)-4-octenoateFL/FR
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl 3-(2-furyl) propanoateFL/FR
 ethyl 3-hexenoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl 3-oxohexanoateFL
2-ethyl butyraldehydeFL
 ethyl butyrateFL/FR
 ethyl cyclohexane propionateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl levulinateFL/FR
 ethyl linaloolFR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFR
 ethyl linalyl etherFL/FR
 ethyl methyl mercaptopropionateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl ortho-anisateFL/FR
 ethyl phenyl acetateFL/FR
 ethyl propionateFL/FR
 ethyl valerateFL/FR
2-ethyl-4-butanolFL/FR
 fenugreek oleoresinFL/FR
 fenugreek resinoidFL/FR
 furfuryl valerateFL
 galbanum ketoneFR
 galbanum oxyacetateFR
 geranyl butyrateFL/FR
 geranyl isovalerateFL/FR
 heliotropyl acetoneFL/FR
 heliotropyl isobutyrateFL/FR
4-heptanoneFL/FR
 herbal undecanoneFR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(E)-2-hexen-1-yl valerateFL
 hyacinth etherFR
beta-iononeFL/FR
beta-ionone epoxideFL/FR
beta-ionyl acetateFL/FR
 linaloolFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl anthranilateFL/FR
 linalyl hexanoateFL/FR
2,6-lutidineFL
 maltyl propionateFL/FR
 melon valerateFL/FR
dextro,laevo-menthyl acetateFL/FR
2-methoxypyrazineFL/FR
 methyl (E)-2-octenoateFL/FR
 methyl (Z)-4-octenoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
2-methyl butyraldehydeFL
 methyl butyrateFL
 methyl ethoxypyrazineFL
 methyl hexanoateFL/FR
 methyl isobutyrateFL/FR
 methyl isovalerateFL/FR
2-methyl pyrazineFL
 methyl valerateFL/FR
2-methyl-3-ethoxypyrazineFL
 neryl isobutyrateFL/FR
(E)-5-nonen-2-oneFL
3-nonen-2-oneFL/FR
(E)-2-octen-1-yl butyrateFL/FR
(E)-2-octen-4-olFL
 octyl phenyl acetateFL/FR
 octyl propionateFL/FR
 osmanthus absoluteFL/FR
 peanut dithiazineFL
 phenethyl hexanoateFL/FR
 phenethyl octanoateFL/FR
 phenyl acetaldehydeFL/FR
2-phenyl propyl isobutyrateFL/FR
3-phenyl propyl isovalerateFL/FR
 pineapple heptadienone 10%FR
 pineapple hydroxyhexanoateFL/FR
 pineapple pentenoateFL/FR
isopropenyl acetateFL/FR
 propionaldehydeFL
isopropyl 2-methyl butyrateFL/FR
 propyl acetateFL/FR
 propyl butyrateFL/FR
isopropyl butyrateFL/FR
 propyl formateFL/FR
isopropyl formateFL/FR
 propyl heptanoateFL/FR
 propyl hexanoateFL/FR
isopropyl hexanoateFL/FR
isopropyl isobutyrateFL/FR
isopropyl isovalerateFL/FR
 propyl propionateFL/FR
isopropyl propionateFL/FR
 prune glycidateFR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 raspberry ketone methyl etherFL/FR
 rose carboxylateFR
 sorbyl isobutyrateFL/FR
 sorbyl propionateFL
 styralyl butyrateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 tetrahydrolinaloolFL/FR
2,3,5,6-tetramethyl pyrazineFL
 thiogeraniolFL/FR
4-(para-tolyl)-2-butanoneFL/FR
2,3,5-trimethyl pyrazineFL
2,4,5-trimethyl thiazoleFL/FR
 tropical 3-thiobutyrateFL/FR
 tropical iononeFL/FR
 tropical oxathianeFL/FR
2-undecanoneFL/FR
 valeraldehydeFL/FR
gamma-valerolactoneFL/FR
 vanilla carboxylateFL/FR
 vinyl sulfurolFL

Potential Uses :
 berryFR
 chocolate cocoa 
 fruitFR
 vanillaFR

Natural Occurrence in :    note
 cocoa S
 raspberry  



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