ethyl ortho-anisate
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IUPAC name :ethyl 2-methoxybenzoate
InChI :InChI=1/C10H12O3/c1-3-13-10(11)8-6-4-5-7-9(8)12-2/h4-7H,3H2,1-2H3
InChIKey :FNODWEPAWIJGPM-UHFFFAOYAZ
SMILES :CCOC(=O)C1=CC=CC=C1OC
cas number :7335-26-4
(EINECS) number :230-843-1
fl. number :09.363
molar refractivity :49.33 ± 0.3 cm3
parachor :408.5 ± 4.0 cm3
index of refraction :1.499 ± 0.02
surface tension :35.1 ± 3.0 dyne/cm
density :1.073 ± 0.06 g/cm3
polarizability :19.55 ± 0.5 10-24cm3
XlogP : 2.30
molecular weight : 180.2004800 (IUPAC)
formula :C10 H12 O3
NMR Predictor :Predict
 
 
export tariff code :2915.13.0000
fda reg :unspecified

Suppliers :
IFF :Ethyl Ortho Methoxy Benzoate
Odor:  Ylang, tuberose, floral complex with raspberry methylated and phenolic modifications.
Moellhausen :ethyl-2-methoxy benzoate
99% min. nature identical kosher
Odor:  sweet aromatic, phenolic, wintergreen
Penta :ethyl-2-methoxybenzoate

organoleptics :
odor type :floral
odor strength :medium
odor description :
at 100.00 %.  
floral ylang tuberose fruity raspberry
substantivity :268  Hour(s)

properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.10900 to 1.11500 @ 25.00 °C.
pounds per gallon - calc. : 9.228 to 9.278
specific gravity :1.10800 to 1.11600 @ 20.00 °C.
pounds per gallon - calc. : 9.230 to 9.297
refractive index :1.51900 to 1.52500 @ 20.00 °C.
boiling point : 235.00 to 237.00 °C. @ 760.00 mm Hg
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 2.40
shelf life : 24.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.

safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :5.50 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for ethyl ortho-anisate usage levels up to :
  2.0000 % in the fragrance concentrate.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000

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
 
 
 
 ethyl 2-methoxybenzoate
(EINECS) number :230-843-1
chemidplus :007335264
EPA Substance Registry Services :7335-26-4

references :
 ethyl 2-methoxybenzoate
fl. number :09.363
NIST Chemistry WebBook :2719035595
pubchem :658711

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 ethyl 2-methoxybenzoate
 ethyl ortho-methoxybenzoate
 ethyl-2-methoxybenzoate
 ethyl-ortho-anisate
2-methoxybenzoic acid ethyl ester

soluble in :
 alcohol

insoluble in :
 water

stability :
 acid cleaner
 alcoholic lotion
 antiperspirant
 deo stick
 detergent
 fabric softener
 shampoo
 soap

(odor and/or flavor) blends with :
 acetal 318
isoamyl 3-(2-furan) propionate
 amyl angelate
isoamyl angelate
alpha-amyl cinnamaldehyde
 amyl cyclopentenone
para-anisyl propanal
 benzyl acetate
 benzyl acetoacetate
 benzyl cinnamate
 benzyl formate
 benzyl methyl ether
 berry hexanoate
isobutyl isovalerate
 butyl undecylenate
 butyl valerate
 campholene acetate
 chamomile valerate
 clary propyl acetate
 conifer acetate
para-cresyl caprylate
 cyclohexyl ethyl acetate
beta-damascenone
 diethyl succinate
2,4-difurfuryl furan
 dihydro-alpha-ionone
 dimethyl benzyl carbinyl acetate
(E+Z)-4,8-dimethyl-3,7-nonadien-2-one
 geraniol
 geranyl benzoate
 geranyl butyrate
 green methanoindene
 heliotropyl acetone
2-heptanol
 herbal undecanone
 hexoxyacetaldehyde dimethyl acetal
2-hexyl-4-acetoxytetrahydrofuran
 hyacinth ether
beta-ionyl acetate
 jasmin lactone
para-jasmone
 linalyl benzoate
 menthadienyl formate
3-mercaptohexyl acetate
 methoxymelonal
para-methyl anisole
 methyl benzyl acetate (mixed ortho-,meta-,para-)
 methyl cyclogeranate
2-methyl undecanal
 neryl isobutyrate
 octyl propionate
 petitgrain lemon oil
 phenethyl isobutyrate
 phenethyl isovalerate
3-phenyl propyl isovalerate
 prenyl benzoate
 propyl acetate
 prune glycidate
isopulegyl formate
 raspberry ketone
 raspberry ketone acetate
 raspberry ketone methyl ether
 rhubarb pyran
 terpinyl benzoate
4-(para-tolyl)-2-butanone
 tuberolide
 tuberose absolute
 tuberose absolute concrete
 tuberose acetate
 wallflower absolute

(odor and/or flavor) used in :
 floral
 fruit
 raspberry
 tuberose tubereuse
 ylang ylang cananga

natural occurrence in :
found in nature



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