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
Molar Refractivity :39.68 ± 0.3 cm3 (est)
Parachor :309.0 ± 4.0 cm3 (est)
Index of Refraction :1.547 ± 0.02 (est)
Surface Tension :37.2 ± 3.0 dyne/cm (est)
Density :1.088 ± 0.06 g/cm3 (est)
Polarizability :15.73 ± 0.5 10-24cm3 (est)
XlogP : 1.60 (est)
XlogP3 : 1.70 (est)
Molecular Weight : 136.1479200 (IUPAC) (PT) (112)
Formula :C8 H8 O2
NMR Predictor :Predict
 
 
Category :flavor and fragrance agents

EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring : o-Anisaldehyde.
Fl@vouring Number : 05.129
FDA Mainterm : O-METHOXYBENZALDEHYDE.
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 :
Inoue :2-METHOXY BENZALDEHYDE
Penta :o-methoxybenzaldehyde
Penta :o-methoxybenzaldehyde
natural
Pfaltz & Bauer :o-Methoxybenzaldehyde
97%
SAFC Global® :o-Anisaldehyde
Odor:  almond; balsam; hawthorne; spicy; woody
SAFC Global® :o-Anisaldehyde
Kosher, ≥97%
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:
at 10.00 % in propylene glycol.  
sweet powdery hawthorn guaiacol vanilla acetophenone almond
Luebke, William tgsc, (1985)
Odor sample from :Chem-Fleur, Inc.
Substantivity :18 hour(s) at 10.00 % in propylene glycol

Properties :
Appearence :colorless to cream amber crystalline powder
Food Chemicals Codex Listed :No
Specific Gravity :1.13260 @ 25.00 °C.
Refractive Index :1.56000 @ 20.00 °C.
Melting Point : 98.60 °C. @ 0.00 mm Hg
Boiling Point : 471.00 °C. @ 0.00 mm Hg
Vapor Pressure :0.12100 mm/Hg @ 25.00 °C.
Flash Ppoint : 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 :
Category :flavor and fragrance agents
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 fragrance 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 (EFSA, 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 (EFSA, 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
BioActivity Analysis :107459
(EINECS) Number :205-171-7
RTECS :BZ2610000 for cas# 135-02-4
Chemidplus :000135024
EPA Substance Registry Services :135-02-4
dtp/nci :58960

References :
 
2-methoxybenzaldehyde
NIST Chemistry WebBook :1492675823
Pubchem :000135024

Cosmetics :
Cosmetic Uses : perfuming agents

Other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
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

Similar Products:    note
homoanisaldehyde
meta-anisaldehyde
para-anisaldehyde

Soluble in :
 alcohol
 propylene glycol
 water, 2950 mg/L @ 25C (est)

Insoluble in :
 water

Potential Blenders :    note
ortho-acetanisoleFL/FR
para-acetanisoleFL/FR
 acetoinFL/FR
 acetophenoneFL/FR
 acetyl methyl anthranilateFL/FR
 amber formateFR
 ambrette seed oilFL/FR
isoamyl benzoateFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl phenyl acetateFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
(E)-anetholFL/FR
para-anisaldehydeFL/FR
para-anisaldehyde / methyl anthranilate schiff's baseFR
para-anisaldehyde dimethyl acetalFL/FR
para-anisyl acetaldehydeFL/FR
para-anisyl acetateFL/FR
para-anisyl alcoholFL/FR
para-anisyl nitrileFR
 anisyl propanal / methyl anthranilate schiff's baseFR
 beeswax absoluteFL/FR
 benzoin resinoid siamFL/FR
 benzophenoneFL/FR
 benzyl cinnamateFL/FR
isobornyl acetateFL/FR
isobutyl benzoateFL/FR
 cassia bark oil chinaFL/FR
 celery seed oil indiaFL/FR
 cherry oxyacetateFL/FR
 cinnamyl alcoholFL/FR
 citronellolFL/FR
 cocoa butenalFL/FR
 cocoa oleoresinFL/FR
 cocoa pentenalFL/FR
 coumarinFR
 cuminaldehydeFL/FR
 cyclohexadecanoneFR
 cyclohexyl acetic acidFL
 dihydrojasmoneFL/FR
 dimethyl alpha-iononeFR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
para-dimethyl hydroquinoneFL/FR
 earthy indaneFR
para-ethyl acetophenoneCS
 ethyl cinnamateFL/FR
 ethyl maltolFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl phenyl acetateFL/FR
 ethyl salicylateFL/FR
 ethyl vanillinFL/FR
 ethylene brassylateFL/FR
isoeugenyl acetateFL/FR
 fir balsam absoluteFR
 floral pyranolFR
 flouve absoluteFR
 geraniolFL/FR
 geranyl phenyl acetateFL/FR
 guaiacwood oilFL/FR
 hawthorn carbinolFL/FR
 heliotropinFL/FR
 heliotropyl acetateFL/FR
 heliotropyl acetoneFL/FR
 heliotropyl alcoholFL/FR
alpha-hexyl cinnamaldehydeFL/FR
4'-hydroxyacetophenoneFL
 hydroxycitronellalFL/FR
alpha-ironeFL/FR
 lilyallFR
para-methyl acetophenoneFL/FR
para-methyl anisoleFL/FR
alpha-methyl cinnamaldehydeFL/FR
6-methyl coumarinFL
para-methyl hydratropaldehydeFL/FR
alpha-methyl iononeFL/FR
beta-isomethyl iononeFL/FR
alpha-isomethyl ionone (50% min.)FL/FR
alpha-isomethyl ionone (90% min.)FL/FR
 methyl ionyl acetateFL/FR
 methyl isoeugenolFL/FR
 mint lactoneFL/FR
dextro,laevo-musconeFL/FR
normusconeFR
 musk amberolFR
 musk indaneFR
 musk tetralinFR
beta-naphthyl ethyl etherFL/FR
beta-naphthyl methyl etherFL/FR
 nonanolFL/FR
 ocean propanalFL/FR
 orange peel oil sweet c.p. brazilFL/FR
 orris root resinoidFL/FR
 patchouli ethanoneFR
 peach pivalateFR
omega-pentadecalactoneFL/FR
 peru balsam oilFL/FR
 phenethyl alcoholFL/FR
 phenethyl phenyl acetateFL/FR
 phenoxyethyl isobutyrateFL/FR
3-phenyl propyl alcoholFL/FR
 powdery ketoneFL
 propiophenoneFL/FR
 propyl 4-hydroxybenzoateFL/FR
isopropyl anthranilateFL/FR
isopropyl phenyl acetateFL/FR
 raspberry ketoneFL/FR
 rhodinolFL/FR
 rhodinyl phenyl acetateFL/FR
 rose butanoateFL/FR
 santallFR
(+)-alpha-santalyl acetateFL/FR
 styrax resinoid (liquidambar styraciflua)FL
alpha-terpineolFL/FR
ortho-thioguaiacolFL
 timber propanolFR
 tolualdehydes (mixed o/m/p)FL/FR
 tonka bean absoluteFR
2,3,5-trimethyl pyrazineFL
2,5,9-trimethyl-4,9-decadien-1-alFR
gamma-undecalactone (aldehyde C-14)FL/FR
 vanilla absolute 100%FL/FR
 vanillic acidFL/FR
 vanillyl acetateFL/FR
 vanillylidene acetoneFL/FR
 verymossFR
 vetiveryl acetateFL/FR
 woody acetateFR
 woody epoxideFR

Potential Uses :
 acacia cassie farnesianaFR
 almondFR
 amberFR
 ambrene 
 aniseFR
 appleFR
 apricotFR
 balsamFR
 bananaFR
 bouquetFR
 cassiaFR
 cherryFR
 cherry blossomFR
 chypreFR
 cinnamonFR
 clover trefle le'trefle incarnatFR
 coconut tropicalFR
 crabapple blossomFR
 elder flowerFR
 fennelFL/FR
 fern fougereFR
 floralFR
 gardeniaFR
 genet genista broomFR
 ginger whiteFR
 gooseberryFR
 grapeFR
 grass sweetFR
 hawthornFR
 hay new mown hay foin coupeFR
 heliotropeFR
 herbalFR
 hibiscusFR
 honey mielFR
 honeysuckle chevrefeuilleFR
 jasminFR
 jonquil narcissus jonquillaFR
 lemonFR
 lilac lilas syringaFR
 limeFR
 linden blossom limeflower tilleulFR
 magnoliaFR
 melon watermelon muskmelon cantaloupe 
 mimosaFR
 nut walnutFL
 oakmoss mousse de chene mossFR
 orangeFR
 orchidFR
 orientalFR
 pearFR
 peppermintFR
 pineappleFR
 powderFR
 raspberryFR
 sassafrasFR
 spearmintFR
 spiceFR
 strawberryFR
 sweet peaFR
 tuberoseFR
 valerianFL/FR
 vanillaFR
 violetFR
 wallflowerFR
 wisteria wistaria glycineFR
 woodyFR
 ylang ylangFR

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



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