vanillic acid
 
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IUPAC name :4-hydroxy-3-methoxybenzoic acid
InChI :InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
InChIKey :WKOLLVMJNQIZCI-UHFFFAOYAH
SMILES :COC1=C(C=CC(=C1)C(=O)O)O
(EINECS) number :204-466-8
cas number :121-34-6
beilstein number :2208364
fema number :3988
coe number :697
jecfa number :959
fl. number :08.043
molar refractivity :41.74 ± 0.3 cm3
parachor :341.0 ± 4.0 cm3
index of refraction :1.585 ± 0.02
surface tension :56.5 ± 3.0 dyne/cm
density :1.351 ± 0.06 g/cm3
polarizability :16.54 ± 0.5 10-24cm3
xlogp : 1.10
molecular weight : 168.1467200
formula :C8 H8 O4
BioActivity Analysis :70387
 
 
export tariff code :2915.13.0000
fda reg :unspecified
 

Suppliers :
Fontarome Chemical :VANILLIC ACID
 
Sigma-Aldrich-SAFC :Vanillic acid
 ≥97%
 
 

organoleptics :
odor type :creamy
odor strength :medium
odor description¹ :
at 100.00 %.  
dairy milky sweet creamy powdery vanilla bean

properties :
appearence :white to beige powder
assay : 98.00 - 100.00 %   
Food Chemicals Codex Listed :No
melting point : 210.00 - 213.00 °C. @ 760.00 mm Hg
logp : 1.43

safety :
most important hazard(s) : Xi - Irritant
  
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI-EU) :24.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :26.00 (μg/capita/day)
  
flash point ( Deg. F. ) :> 212.00  °F.  TCC  ( > 100.00 °C. )
  
recommendation for vanillic acid usage levels up to :
  0.5000 % 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).
publication number : 20.
3988 average usual ppmaverage maximum ppm
baked goods : --
beverages(nonalcoholic) : --
beverages(alcoholic) : 5.0000025.00000
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : 5.0000025.00000
egg products : --
fats / oils : --
fish products : --
frozen dairy : 5.0000025.00000
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : --
milk products : 3.0000015.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : --
soups : --
sugar substitutes : --
sweet sauces : --

safety links :
(EINECS) number :204-466-8
rtecs :YM5300000 for 121-34-6
chemidplus :000121346
epa-srs :121-34-6
dtp/nci :3987
  

other :
 

references :
jecfa number :959
fl. number :08.043
pubchem :151626
NIST Chemistry WebBook :1814882549
  
reference : Luebke, William tgsc, (2007)¹
synonyms :
4-hydroxy-3-methoxybenzoic acid
4-hydroxy-meta-anisic acid
3-methoxy-4-hydroxybenzoic acid
 protocatechuic acid 3-methyl ester
 vanillic acid
para-vanillic acid
soluble in :
 alcohol, 5% slightly hazy
 dipropylene glycol
 water, 1500 mg/L @ 14C
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
isobutyl methyl ketone
2-butyl thiophene
 butyric acid
2-oxobutyric acid
gamma-butyrolactone
 coconut decanone
 creamy lactone
 dairy lactone
delta-decalactone
gamma-decalactone
6-decenoic acid
 diacetyl
1,2-dimethoxybenzene
2,5-dithiahexane
delta-2-dodecenolactone
2-ethyl butyric acid
 ethyl palmitate
 ethyl undecylenate
 ethyl vanillin
 ethyl vanillin isobutyrate
 ethyl vanillin propylene glycol acetal
 farnesyl acetone
laevo-glutamine
 heptanal 2,3-butane diol acetal
(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
 ivy dioxolane
 levulinic acid
 massoia lactone
 methional
 methyl (Z)-5-octenoate
 methyl 2-thiofuroate
6-methyl coumarin
3-methyl crotonic acid
 methyl laurate
4-methyl octanoic acid
dextro,laevo-3-(methyl thio) butanone
3-(methyl thio) methyl thiophene
S-(methyl thio) propionate
 mint lactone
delta-nonalactone
 nonanoic acid
2-nonanol
1-nonen-3-ol
2,4-octadien-1-ol
delta-octalactone
gamma-octalactone
3-octen-2-ol
 octyl 2-furoate
 octyl isobutyrate
 propionic acid
 strawberry furanone acetate
delta-tetradecalactone
 triacetin
2-tridecanone
delta-undecalactone
gamma-undecalactone
 undecanoic acid
 vanilla absolute
 vanilla oleoresin
 vanillin
 vanillyl acetate
 vanillyl alcohol
 vanillyl isobutyrate
 vanillylidene acetone
(odor and/or flavor) used in :
 chocolate cocoa
 coconut
 cream
 milk
 nut
 vanilla
 whiskey
natural occurrence in :
beer
brandy
rum
vanilla
whiskey
wine red wine
wine white wine



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