ortho-anisaldehyde
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IUPAC name :2-methoxybenzaldehyde
InChI :InChI=1/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3
InChIKey :PKZJLOCLABXVMC-UHFFFAOYAR
SMILES :COC1=CC=CC=C1C=O
cas number :135-02-4
(EINECS) number :205-171-7
beilstein number :0606301
fema number :4077
coe number :10350
fl. number :05.129
molar refractivity :39.68 ± 0.3 cm3
parachor :309.0 ± 4.0 cm3
index of refraction :1.547 ± 0.02
surface tension :37.2 ± 3.0 dyne/cm
density :1.088 ± 0.06 g/cm3
polarizability :15.73 ± 0.5 10-24cm3
XlogP : 1.60
XlogP3 : 1.70
molecular weight : 136.1479200 (IUPAC)
formula :C8 H8 O2
BioActivity Analysis :107459
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515

Suppliers :
Inoue :2-METHOXY BENZALDEHYDE
Penta :o-methoxybenzaldehyde
Penta :o-methoxybenzaldehyde
natural
Pfaltz & Bauer :o-Methoxybenzaldehyde
97%
Sigma-Aldrich-SAFC :o-Anisaldehyde
Odor:  almond; balsam; hawthorne; spicy; woody
TCI AMERICA :o-Anisaldehyde
>98.0%(GC)

organoleptics :
odor type :anisic
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :¹
at 10.00 % in propylene glycol.  
sweet powdery hawthorn guaiacol vanilla acetophenone almond
odor sample from :Chem-Fleur, Inc.
taste description² :at 50.00 ppm in water.  
sweet powdery guaiacol musty vanilla floral almond
substantivity :18 hour(s) at 10.00 % in propylene glycol

properties :
appearence :colorless to cream amber crystalline powder
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.17000 to 1.13260 @ 25.00 °C.
pounds per gallon - calc. : 9.736 to 9.424
refractive index :1.46000 to 1.56000 @ 20.00 °C.
melting point : 37.00 to 38.00 °C. @ 760.00 mm Hg
boiling point : 238.00 to 239.00 °C. @ 760.00 mm Hg
boiling point : 122.00 °C. @ 20.00 mm Hg
vapor pressure :0.12100 mm/Hg @ 25.00 °C.
flash point : 244.00  °F.  TCC  ( 117.78 °C. )
logP (o/w) : 1.72

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 - Wear suitable protective clothing.
Human experience : 4 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rat    2500.00  mg/kg
(Moreno, 1977ac)

Gavage-Mouse   [sex: M]  2.40  ml/kg
(Field, 1979b)

Gavage-Rat   [sex: M]  2.40-2.80  ml/kg
(Field, 1979b)

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 855, 1979.

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.16 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :1400 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for ortho-anisaldehyde usage levels up to :
  2.0000 % in the fragrance concentrate.
 
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.
publication number : 22
 average usual ppmaverage maximum ppm
baked goods : 10.0000050.00000
beverages(nonalcoholic) : 1.0000010.00000
beverages(alcoholic) : 3.0000030.00000
breakfast cereal : --
cheese : --
chewing gum : 30.0000050.00000
condiments / relishes : --
confectionery froastings : 5.0000020.00000
egg products : --
fats / oils : --
fish products : --
frozen dairy : 5.0000020.00000
fruit ices : 1.0000010.00000
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : 10.0000020.00000
imitation dairy : --
instant coffee / tea : 5.0000050.00000
jams / jellies : 1.0000010.00000
meat products : --
milk products : 5.0000020.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : 5.0000020.00000
soups : --
sugar substitutes : --
sweet sauces : --
 
 
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) : 3.0000015.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 2.0000010.00000
Edible ices, including sherbet and sorbet (03.0) : 3.0000015.00000
Processed fruit (04.1) : 2.0000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 5.0000025.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 2.0000010.00000
Bakery wares (07.0) : --
Meat and meat products, including poultry and game (08.0) : 1.000005.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 1.000005.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 2.0000010.00000
Foodstuffs intended for particular nutritional uses (13.0) : 3.0000015.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 2.0000010.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 5.0000025.00000
Ready-to-eat savouries (15.0) : 5.0000025.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 2.0000010.00000

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
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 2-methoxybenzaldehyde
(EINECS) number :205-171-7
RTECS :BZ2610000 for 135-02-4
chemidplus :000135024
EPA Substance Registry Services :135-02-4
dtp/nci :58960

references :
 2-methoxybenzaldehyde
fl. number :05.129
NIST Chemistry WebBook :1492675823
pubchem :000135024

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1985)¹
reference : Luebke, William tgsc, (2006)²
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-anisaldehyde
ortho-anisic aldehyde
ortho-formyl anisole
2-methoxybenzaldehyde
6-methoxybenzaldehyde
ortho-methoxybenzaldehyde
2-methoxybenzene carboxaldehyde
2-methoxyphenyl formaldehyde
 salicylaldehyde methyl ether

soluble in :
 alcohol
 propylene glycol
 water, 2950 mg/L @ 25C

insoluble in :
 water

(odor and/or flavor) blends with :
 acetanisole
 acetoin
 acetophenone
 acetyl methyl anthranilate
 amber formate
 ambrette seed oil
isoamyl benzoate
alpha-amyl cinnamaldehyde
isoamyl phenyl acetate
isoamyl salicylate
 amyris wood oil
(E)-anethol
para-anisaldehyde
para-anisaldehyde / methyl anthranilate schiff's base
para-anisaldehyde dimethyl acetal
 anisonitrile
para-anisyl acetaldehyde
para-anisyl acetate
para-anisyl alcohol
 anisyl propanal / methyl anthranilate schiff's base
 beeswax absolute
 benzoin resinoid
 benzophenone
 benzyl cinnamate
isobornyl acetate
isobutyl benzoate
 cassia bark oil
 celery seed oil
 cherry oxyacetate
 cinnamyl alcohol
 citronellol
 cocoa butenal
 cocoa oleoresin
 cocoa pentenal
 coumarin
 cuminaldehyde
 cyclohexadecanone
 cyclohexyl acetic acid
 dihydrojasmone
 dimethyl alpha-ionone
 dimethyl anthranilate
 dimethyl benzyl carbinyl butyrate
 dimethyl hydroquinone
 earthy indane
para-ethyl acetophenone
 ethyl cinnamate
 ethyl maltol
 ethyl methyl-para-tolyl glycidate
 ethyl phenyl acetate
 ethyl salicylate
 ethyl vanillin
 ethylene brassylate
isoeugenyl acetate
 fir balsam absolute
 floral pyranol
 flouve absolute
 geraniol
 geranyl phenyl acetate
 guaiacwood oil
 hawthorn carbinol
 heliotropin
 heliotropyl acetate
 heliotropyl acetone
 heliotropyl alcohol
alpha-hexyl cinnamaldehyde
4'-hydroxyacetophenone
 hydroxycitronellal
 ionones
alpha-irone
 lilyall
2'-methoxyacetophenone
 methyl acetophenone
 methyl alpha-ionone
para-methyl anisole
alpha-methyl cinnamaldehyde
6-methyl coumarin
para-methyl hydratropaldehyde
iso-alpha-methyl ionone
alpha-isomethyl ionone (90% min.)
 methyl ionone gamma supreme
 methyl ionyl acetate
 methyl isoeugenol
 mint lactone
dextro,laevo-muscone
normuscone
 musk amberol
 musk indane
 musk tetralin
 musks
beta-naphthyl ethyl ether
beta-naphthyl methyl ether
 nonanol
 ocean propanal
 orange oil
 orris root resinoid
 patchouli ethanone
 peach pivalate
omega-pentadecalactone
 peru balsam oil
 phenethyl alcohol
 phenethyl phenyl acetate
 phenoxyethyl isobutyrate
3-phenyl propyl alcohol
 powdery ketone
 powdery notes
 propiophenone
 propyl 4-hydroxybenzoate
isopropyl anthranilate
isopropyl phenyl acetate
 raspberry ketone
 rhodinol
 rhodinyl phenyl acetate
 rose butanoate
 santall
(+)-alpha-santalyl acetate
 styrax resinoid
alpha-terpineol
 thioguaiacol
 timber propanol
 tolualdehydes (mixed o/m/p)
 tonka bean absolute
2,3,5-trimethyl pyrazine
2,5,9-trimethyl-4,9-decadien-1-al
gamma-undecalactone
 vanilla absolute
 vanillic acid
 vanillyl acetate
 vanillylidene acetone
 verymoss
 vetiveryl acetate
 woody acetate
 woody epoxide

(odor and/or flavor) used in :
 acacia
 almond
 amber
 ambrene
 anise
 apple
 apricot
 balsam
 banana
 bouquet
 broom genet genista
 cassia
 cassie acacia farnesiana
 cherry
 cherry blossom
 chypre
 cinnamon
 clover trefle le'trefle incarnat
 coconut tropical coconut
 crabapple blossom
 elder blossom
 fennel
 fern fougere
 floral
 gardenia
 ginger white ginger
 gooseberry
 grape
 grass sweet grass
 hawthorn
 hay new mown hay foin coupe
 heliotrope
 herbal
 hibiscus
 honey miel
 honeysuckle chevrefeuille
 jasmin
 jonquil narcissus jonquilla
 lemon
 lilac lilas syringa
 lime
 linden blossom limeflower tilleul
 magnolia
 melon watermelon muskmelon cantaloupe
 mimosa wattle
 moss
 nut walnut
 orange
 orchid
 oriental
 pear
 peppermint
 pineapple
 powder
 raspberry
 sassafras
 spearmint
 spice
 strawberry
 sweet pea pois de senteur
 tuberose tubereuse
 tutti frutti
 vanilla
 violet
 wallflower giroflee
 wistaria wisteria glycine
 woody
 ylang ylang cananga

natural occurrence in :
cassia leaf - 7000 mg/kg
cinnamon bark - up to 1500 mg/kg
data pagecinnamon bark oil (cinnamomum zeylanicum blume) sri lauka @ 0.09-0.15%



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