benzaldehyde dimethyl acetal
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IUPAC name :dimethoxymethylbenzene
InChI :InChI=1/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKey :HEVMDQBCAHEHDY-UHFFFAOYAC
SMILES :COC(C1=CC=CC=C1)OC
cas number :1125-88-8
(EINECS) number :214-413-0
beilstein number :2044501
fema number :2128
coe number :37
jecfa number :837
fl. number :06.003
molar refractivity :43.92 ± 0.3 cm3
parachor :361.6 ± 4.0 cm3
index of refraction :1.488 ± 0.02
surface tension :31.8 ± 3.0 dyne/cm
density :0.999 ± 0.06 g/cm3
polarizability :17.41 ± 0.5 10-24cm3
XlogP : 1.80
XlogP3-AA : 1.60
molecular weight : 152.1903800 (IUPAC)
formula :C9 H12 O2
BioActivity Analysis :144137
NMR Predictor :Predict
 
 
export tariff code :2911.00.5000
fda reg :172.515

Suppliers :
Bedoukian Research :BENZALDEHYDE DIMETHYL ACETAL
≥98.0%, Kosher
Odor:  A sweet, aromatic, somewhat green, nutty.
Cargill - Alfrebro :BENZALDEHYDE DIMETHYL ACETAL
natural, Kosher
Inoue :BENZALDEHYDE DIMETHYL ACETAL
Penta :benzaldehyde dimethyl acetal
Sigma-Aldrich-SAFC :Benzaldehyde dimethyl acetal
≥98%, Kosher
Odor:  nutty; floral

organoleptics :
odor type :green
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
floral almond sharp fruity wine green

properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.00700 to 1.02000 @ 25.00 °C.
pounds per gallon - calc. : 8.379 to 8.487
refractive index :1.48800 to 1.49600 @ 20.00 °C.
boiling point : 87.00 to 89.00 °C. @ 18.00 mm Hg
boiling point : 198.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.35500 mm/Hg @ 25.00 °C.
flash point : 157.00  °F.  TCC  ( 69.44 °C. )
logP (o/w) : 2.24

safety :
most important hazard(s) :Xn - Harmful.
  R 22 - Harmful if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
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 36/37 - Wear suitable protective clothing and gloves.
Oral Toxicity(LD50) :
  Oral-Rat    1220.00  mg/kg
(Moreno, 1977z)

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 711, 1979.

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.12 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.30 (μg/capita/day)
Structure Class :I
 
recommendation for benzaldehyde dimethyl acetal usage levels up to :
  5.0000 % in the fragrance concentrate.
recommendation for benzaldehyde dimethyl acetal usage levels up to :
  60.0000 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
 
WGK Germany :3
 
 
 
 dimethoxymethylbenzene
(EINECS) number :214-413-0
RTECS :CU5774000 for 1125-88-8
chemidplus :001125888
EPA Substance Registry Services :1125-88-8
dtp/nci :286137

references :
 dimethoxymethylbenzene
fl. number :06.003
jecfa number :837
NIST Chemistry WebBook :1125888
pubchem :203673

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
alpha,alpha-dimethoxymethyl benzene
(dimethoxymethyl) benzene
 dimethoxymethylbenzene
 dimethoxyphenyl methane
alpha,alpha-dimethoxytoluene

soluble in :
 alcohol

insoluble in :
 water

stability :
 alkalis

(odor and/or flavor) blends with :
 acetaldehyde ethyl phenethyl acetal
 acetophenone
2-acetyl furan
 allyl 2-ethyl butyrate
 allyl amyl glycolate
 allyl benzoate
 allyl butyrate
 allyl cyclohexyl propionate
 allyl hexanoate
 allyl isovalerate
 allyl nonanoate
 almond oil bitter
isoamyl 2-methyl butyrate
isoamyl acetate
isoamyl acetoacetate
isoamyl benzoate
 amyl butyrate
isoamyl butyrate
isoamyl formate
isoamyl isovalerate
isoamyl laurate
 amyl octanoate
isoamyl octanoate
isoamyl tiglate
2-amyl-5 or 6-keto-1,4-dioxane
ortho-anisaldehyde
para-anisyl acetate
para-anisyl propionate
 benzaldehyde
 benzaldehyde / methyl anthranilate schiff's base
 benzaldehyde glycrol acetal
2-benzofuran carboxaldehyde
 benzophenone
 benzyl acetate
 benzyl alcohol
 benzyl cinnamate
 benzyl propionate
 benzylidene acetone
 blood orange oil
 bois de rose oil
 boronia absolute
 bread thiophene
 buchu mercaptan
isobutyl acetoacetate
isobutyl alcohol
 butyl angelate
 butyl anthranilate
 butyl hexanoate
 butyl isobutyrate
isobutyl propionate
 butyl undecylenate
isobutyraldehyde propylene glycol acetal
 butyrophenone
laevo-carvone
 cassia bark oil
 cassis pentanone
 cherry laurel oil
 cherry oxyacetate
 cherry pentenoate
 cherry propanol
 chocolate pyrazine A
 chocolate pyrazine B
 cinnamyl isovalerate
 citronellyl acetate
 citronellyl nitrile
 citrus carbaldehyde
 clary sage concrete
 cocoa pyrazine
 cognac oil green
 cognac oil white
 coumarin
 cyclamen aldehyde
beta-cyclocitral
 cyclohexyl cinnamate
 cyclohexyl formate
2-cyclopentyl cyclopentanone
alpha-decalactone
 dibenzyl ketone
 diethyl 1-malate
 diethyl laevo-tartrate
 diethyl malate
 diethyl malonate
 diethyl sebacate
 dihydromyrcenol
 dimethyl anthranilate
2,4-dimethyl benzaldehyde
 dimethyl benzyl carbinol
 dimethyl succinate
(E,E)-2,4-dodecadien-1-ol
 ethyl (E,Z)-2,4-decadienoate
 ethyl (E)-2-octenoate
 ethyl 2-cyclohexyl propionate
 ethyl 2-octenoate
 ethyl 2-phenyl-3-furoate
 ethyl 3-acetoxyhexanoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetoacetate
 ethyl aconitate
4-ethyl benzaldehyde
 ethyl benzoyl acetate
 ethyl butyrate
 ethyl chrysanthemate
 ethyl cinnamate
 ethyl heptanoate
 ethyl levulinate
 ethyl methyl-para-tolyl glycidate
 ethyl nonanoate
 ethyl octanoate
 ethyl phenyl acetate
5-ethyl-2-thiophene carboxaldehyde
2-ethyl-3,5(6)-dimethyl pyrazine mixture
2-ethyl-4-butanol
isoeugenyl acetate
 farnesyl acetone
 fir needle oil
 furfural
 furfuryl propionate
 geranyl acetoacetate
 geranyl crotonate
 geranyl methyl tiglate
 green acetate
 heliotropin
 heptanal cyclic ethylene acetal
 heptanal dimethyl acetal
2-heptanol
 heptyl isobutyrate
2,4-hexadien-1-ol
3,4-hexane dione
2-hexanol
2-hexen-1-al
(E)-2-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
2-hexen-1-ol
(Z)-3-hexen-1-yl 2-methyl butyrate
(E)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl butyrate
(E)-2-hexen-1-yl formate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isobutyrate
 hexyl (E)-2-hexenoate
 hexyl 2-butenoate
 hexyl 2-methyl butyrate
 hexyl acetate
 hexyl isobutyrate
 hexyl octanoate
 hexyl phenyl acetate
2'-hydroxyacetophenone
 leerall
 linalool
 linalool oxide
 linalyl acetate
 maltyl isobutyrate
 melon valerate
2-methoxy-3-methyl pyrazine
2'-methoxyacetophenone
(E)-para-methoxycinnamaldehyde
para-methoxycinnamaldehyde
 methyl (E)-2-hexenoate
 methyl (E)-3-nonenoate
 methyl (E)-3-nonenoate
 methyl (E)-cinnamate
 methyl 2-(methyl thio) butyrate
 methyl 2-undecynoate
 methyl acetophenone
para-methyl anisole
 methyl benzoate
2-methyl butyl 2-methyl butyrate
 methyl cinnamate
 methyl decanoate
 methyl furfuracrylate
 methyl heptanoate
 methyl hydrocinnamate
 methyl nonanoate
 methyl phenyl acetate
 methyl R-3-acetoxyhexanoate
4-methyl salicylaldehyde
 methyl thiomethyl butyrate
2-methyl valeraldehyde
2-methyl-1-butanol
3-methyl-2-buten-1-al
(E)-2-methyl-2-octen-1-al
2-methyl-2-octen-1-al
2-methyl-3-(methyl thio) pyrazine
3-methyl-3-pentanol
2-methyl-3,(5 or 6)-ethoxypyrazine
 nerolidyl isobutyrate
 nutty cyclohexenone
(E,E)-3,5-octadien-2-one
 octen-1-yl cyclopentanone
 octyl 2-methyl butyrate
 octyl butyrate
 opoponax oil
 opoponax resinoid
 orange oil
 passiflora acetate
2-pentanone
2-pentyl furan
laevo-perillaldehyde
 phenethyl acetate
 phenethyl senecioate
 phenoxyethyl isobutyrate
 phenyl acetaldehyde diethyl acetal
 phenyl acetaldehyde diisobutyl acetal
 phenyl pyruvic acid
 pineapple pentenoate
 powdery ketone
 prenol
 prenyl ethyl ether
 prenyl hexanoate
 propionaldehyde
isopropyl 2-methyl butyrate
 propyl heptanoate
 propyl isobutyrate
 propylene acetal
 raspberry ketone methyl ether
 rhubarb furan
 rhubarb oxirane
 rhubarb pyran
 rhubarb undecane
 rose butanoate
 sorbyl butyrate
 sorbyl propionate
alpha-terpinyl acetate
 terpinyl cinnamate
 tetrahydrofurfuryl butyrate
 tetrahydromyrcenol
 timber dioxolane
 tolualdehyde glyceryl acetal
 tolualdehydes (mixed o/m/p)
meta-tolyl aldehyde
para-tolyl aldehyde
 tropical indene
 tropical thiazole
isovaleraldehyde propylene glycol acetal
 violet dienyne
 viridiflorol

(odor and/or flavor) used in :
 acacia
 aldehydic
 almond
 almond blossom
 apple
 apple crabapple
 apple green apple
 apricot
 arrack
 balsam
 berry
 blackberry
 bouquet
 brandy
 bread white bread
 briar sweet briar eglantine
 bubblegum
 butterscotch
 cassia
 cassie acacia farnesiana
 cherry
 cherry black cherry
 cherry blossom
 cherry maraschino cherry
 cherry wild cherry
 cinnamon
 citrus
 clove blossom
 coconut
 coconut tropical coconut
 coffee
 cranberry
 elder blossom
 elderberry
 floral
 fruit
 gooseberry
 grenadine
 heliotrope
 herbal
 hibiscus
 loganberry dewberry
 marigold tagete
 mint
 mulberry
 myrtle
 nut
 nut pecan
 nut pistachio
 nut walnut
 papaya
 parsley
 passion blossom
 passion fruit
 peach
 pineapple
 plum
 plum blossom
 pomegranate
 quince
 raspberry
 rhubarb
 rose wild rose
 rum
 spice
 starfruit
 strawberry
 tomato
 topnotes
 tropical
 vanilla
 violet
 whiskey

natural occurrence in :
potato
rhubarb



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