divanillin
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IUPAC name :3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde
InChI :InChI=1/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3
InChIKey :NSTQUZVZBUTVPY-UHFFFAOYAI
SMILES :COC1=C(C(=CC(=C1)C=O)C2=CC(=CC(=C2O)OC)C=O)O
cas number :2092-49-1
fema number :4107
jecfa number :1881
fl. number :05.221
molar refractivity :81.47 ± 0.3 cm3
parachor :614.1 ± 4.0 cm3
index of refraction :1.651 ± 0.02
surface tension :57.6 ± 3.0 dyne/cm
density :1.356 ± 0.06 g/cm3
polarizability :32.29 ± 0.5 10-24cm3
XlogP : 1.90
molecular weight : 302.2787600
formula :C16 H14 O6
NMR Predictor :Predict
 
 
IUPAC name :4-hydroxy-3-methoxybenzaldehyde
InChI :InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChIKey :MWOOGOJBHIARFG-UHFFFAOYAS
SMILES :COC1=C(C=CC(=C1)C=O)O
cas number :121-33-5
% from :5.00% to 7.00%
(EINECS) number :204-465-2
beilstein number :0472792
fema number :3107
coe number :107
jecfa number :889
fl. number :05.018
molar refractivity :41.56 ± 0.3 cm3
parachor :324.0 ± 4.0 cm3
index of refraction :1.587 ± 0.02
surface tension :47.3 ± 3.0 dyne/cm
density :1.231 ± 0.06 g/cm3
polarizability :16.47 ± 0.5 10-24cm3
XlogP : 1.20
molecular weight : 166.1739000
formula :C9 H10 O3
BioActivity Analysis :79257
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Nanjing :dehydrodivanillin
organoleptics :
odor strength :medium
odor description :
at 100.00 %.  		fruity vanilla
properties :
appearence :white to pale yellow solid
assay : 91.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 312.00 to 315.00 °C. @ 760.00 mm Hg
boiling point : 486.00 to 487.00 °C. @ 760.00 mm Hg
flash point : 357.00  °F.  TCC  ( 180.56 °C. )
logP (o/w) : 1.57
safety :
most important hazard(s) :Xn - Harmful.
  R 22 - Harmful if swallowed.
R 36 - Irritating to eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for divanillin usage levels up to :
 not for fragrance use.
 
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 : 30.0000050.00000
beverages(nonalcoholic) : 5.0000015.00000
beverages(alcoholic) : 15.0000030.00000
breakfast cereal : --
cheese : --
chewing gum : 100.00000200.00000
condiments / relishes : --
confectionery froastings : 10.0000020.00000
egg products : --
fats / oils : 15.0000020.00000
fish products : --
frozen dairy : 10.0000020.00000
fruit ices : 10.0000020.00000
gelatins / puddings : 15.0000020.00000
granulated sugar : --
gravies : --
hard candy : 30.0000050.00000
imitation dairy : 10.0000030.00000
instant coffee / tea : 10.0000020.00000
jams / jellies : --
meat products : --
milk products : 10.0000040.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 10.0000030.00000
snack foods : --
soft candy : 20.0000040.00000
soups : 10.0000030.00000
sugar substitutes : --
sweet sauces : --
safety references :
EPI System :view
Cancer Citations :Search
 
WGK Germany :2
 
 
 
 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde
chemidplus :002092491
EPA Substance Registry Services :2092-49-1
dtp/nci :16723
 
 
 4-hydroxy-3-methoxybenzaldehyde
(EINECS) number :204-465-2
RTECS :YW5775000 for 121-33-5
chemidplus :000121335
EPA Substance Registry Services :121-33-5
dtp/nci :15351
references :
 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde
fl. number :05.221
jecfa number :1881
pubchem :672224
 4-hydroxy-3-methoxybenzaldehyde
fl. number :05.018
jecfa number :889
NIST Chemistry WebBook :1410779504
pubchem :151625
other :
synonyms :
5,5'-bivanillin
 dehydrodivanillin
6,6'-dihydroxy-5,5'-dimethoxy-(1,1'-biphenyl)-3,3'-dicarboxaldehyde
3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde
soluble in :
 alcohol
 benzyl alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 acetoin
 acetoin acetate
 acetyl butyryl
 acetyl isobutyryl
 acetyl isovaleryl
 acetyl nonyryl
 acetyl propionyl
 allyl methyl trisulfide
 allyl nonanoate
6-amyl-alpha-pyrone
 benzylidene acetone
isobutyl benzyl carbinol
 butyl butyryl lactate
 butyl lactate
 butyl laevo-lactate
 butyl octanoate
2-butyl thiophene
 butyric acid
2-oxobutyric acid
 butyroin
gamma-butyrolactone
 cinnamyl benzoate
 coconut decanone
 coffee furanone
 creamy lactone
 dairy lactone
delta-decalactone
gamma-decalactone
6-decenoic acid
 diacetyl
 diacetyl trimer
1,2-dimethoxybenzene
alpha,alpha-dimethyl anisyl acetone
delta-dodecalactone
delta-2-dodecenolactone
 ethyl lactate
 ethyl palmitate
2-ethyl pyrazine
 ethyl undecanoate
 ethyl undecylenate
 ethyl vanillin
 ethyl vanillin isobutyrate
 ethyl vanillin propylene glycol acetal
 farnesyl acetone
laevo-glutamine
 heptanal 2,3-butane diol acetal
2,3-heptane dione
(Z)-4-hepten-1-al
(Z)-4-hepten-1-al diethyl acetal
(Z)-4-hepten-1-ol
3-heptyl dihydro-5-methyl-2(3H)-furanone
3,4-hexane dione
(Z)-3-hexen-1-yl butyrate
 ivy dioxolane
 jasmin pyranone
 levulinic acid
 linalyl butyrate
 massoia lactone
 methional
 methyl (Z)-5-octenoate
 methyl 2-thiofuroate
3-methyl butyl 2-furyl butyrate
6-methyl coumarin
 methyl laurate
4-methyl octanoic acid
dextro,laevo-3-(methyl thio) butanone
3-(methyl thio) hexanal
 mint lactone
delta-nonalactone
gamma-nonalactone
2-nonanol
1-nonen-3-ol
2,4-octadien-1-ol
gamma-octalactone
3-octen-2-ol
 octyl 2-furoate
 octyl isobutyrate
(E)-2-pentenoic acid
 prenyl isobutyrate
 sodium 4-methyl-2-oxovalerate
 strawberry furanone acetate
delta-tetradecalactone
3-tetrahydrothiophenone
 triacetin
2-tridecanone
(E,E)-2,4-undecadien-1-al
delta-undecalactone
gamma-undecalactone
 undecanoic acid
 vanilla oleoresin
 vanillic acid
 vanillin
 vanillyl acetate
 vanillyl alcohol
 vanillyl isobutyrate
 vanillylidene acetone
(odor and/or flavor) used in :
 butter
 butter rum
 butterscotch
 cappuccino
 cream
 cream ice cream
 cream soda
 cream sour cream
 custard
 eggnog
 cheese ghee cheese
 milk
 milk buttermilk
 milk malted milk
 rum butter rum
 yogurt
natural occurrence in :
not found in nature



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