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
cas number :121-34-6
(EINECS) number :204-466-8
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
NMR Predictor :Predict
 
 
export tariff code :2915.13.0000
fda reg :unspecified

Suppliers :
Fontarome :VANILLIC ACID
Odor:  Vanilla
Penta :vanillic acid
Penta :vanillic acid
tech. grade
Sigma-Aldrich-SAFC :Vanillic acid
≥97%
Odor:  chocolate; creamy; grape; nutty; wine-like

organoleptics :
odor type :creamy
odor strength :medium
odor description :¹
at 100.00 %.  
dairy milky sweet creamy powdery vanilla bean
odor sample from :Sigma-Aldrich Inc.

properties :
appearence :white to beige powder
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 210.00 to 213.00 °C. @ 760.00 mm Hg
vapor pressure :0.00002 mm/Hg @ 25.00 °C.
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 1.43

safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 22 - Do not breath dust.
S 24/25 - Avoid contact with skin and eyes.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) :
  Intraperitoneal-Rat    5020.00  mg/kg
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 243, Pg. 609, 1956.

Intraperitoneal-Mouse    >2691.00  mg/kg
Yakugaku Zasshi. Journal of Pharmacy. Vol. 104, Pg. 793, 1984.

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :24.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :26.00 (μg/capita/day)
 
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).
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 : 20
 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 references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :1
 
 
 
 4-hydroxy-3-methoxybenzoic acid
(EINECS) number :204-466-8
RTECS :YM5300000 for 121-34-6
chemidplus :000121346
EPA Substance Registry Services :121-34-6
dtp/nci :3987

references :
 4-hydroxy-3-methoxybenzoic acid
fl. number :08.043
jecfa number :959
NIST Chemistry WebBook :1814882549
pubchem :151626

other :
reference : Luebke, William tgsc, (2007)¹
VCF-Online: VCF Volatile Compounds in Food
synonyms :
4-hydroxy-3-methoxybenzoic acid
4-hydroxy-meta-anisic acid
3-methoxy-4-hydroxybenzoic acid
 protocatechuic acid 3-methyl ester
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
grape
guava
rum
sherry
vanilla
whiskey scotch whiskey
wine red wine
wine white wine



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