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 (IUPAC)
formula :C8 H8 O4
BioActivity Analysis :70387
pherobase floral:view
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
SAFC Global® :Vanillic acid
≥97%
Odor:  chocolate; creamy; grape; nutty; wine-like
organoleptics :
odor type :creamy
odor strength :medium
odor description:
at 100.00 %.  		dairy milky sweet creamy powdery vanilla bean
Luebke, William tgsc, (2007)
odor sample from :Sigma-Aldrich Inc.
odor description:
Sweet creamy, phenolic, brown and powdery with vanilla beany nuances
Mosciano, Gerard P&F 18, No. 4, 51, (1993)
taste description:
at 30.00 ppm.  		Creamy, milky, sweet and vanilla with cardboard-like nuances
Mosciano, Gerard P&F 18, No. 4, 51, (1993)
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 :
Category :flavor and fragrance agents
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 fragrance 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 cas# 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 :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
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
potential blenders :    note
 acetoinFL/FR
 acetoin acetateFL/FR
 acetyl butyrylFL/FR
 acetyl isobutyrylFL/FR
 acetyl isovalerylFL
 acetyl nonyrylFL/FR
 acetyl propionylFL/FR
 allyl methyl trisulfideFL
 allyl nonanoateFL/FR
6-amyl-alpha-pyroneFL/FR
 benzylidene acetoneFL
isobutyl benzyl carbinolFL/FR
 butyl butyryl lactateFL/FR
 butyl lactateFL/FR
 butyl laevo-lactateFL/FR
isobutyl methyl ketoneFL/FR
2-butyl thiopheneFL
 butyric acidFL
2-oxobutyric acidFL
gamma-butyrolactoneFL/FR
 coconut decanoneFR
 creamy lactoneFL/FR
 dairy lactoneFL/FR
delta-decalactoneFL/FR
gamma-decalactoneFL/FR
6-decenoic acidFL
 diacetylFL
1,2-dimethoxybenzeneFL/FR
2,5-dithiahexaneFL
delta-2-dodecenolactoneFL/FR
2-ethyl butyric acidFL/FR
 ethyl palmitateFL/FR
 ethyl undecylenateFL/FR
 ethyl vanillinFL/FR
 ethyl vanillin isobutyrateFL/FR
 ethyl vanillin propylene glycol acetalFL/FR
 farnesyl acetoneFL/FR
laevo-glutamineCS
 heptanal 2,3-butane diol acetalFL
(Z)-4-hepten-1-alFL/FR
(Z)-4-hepten-1-al diethyl acetalFL/FR
(Z)-4-hepten-1-olFL/FR
3-heptyl dihydro-5-methyl-2(3H)-furanoneFL/FR
 ivy dioxolaneFR
 levulinic acidFL
 massoia lactoneFL
 methionalFL
 methyl (Z)-5-octenoateFL
 methyl 2-thiofuroateFL
6-methyl coumarinFL
3-methyl crotonic acidFL
 methyl laurateFL/FR
4-methyl octanoic acidFL
dextro,laevo-3-(methyl thio) butanoneFL
3-(methyl thio) methyl thiopheneFL
S-(methyl thio) propionateFL
 mint lactoneFL/FR
delta-nonalactoneFL/FR
 nonanoic acidFL
2-nonanolFL/FR
1-nonen-3-olFL/FR
2,4-octadien-1-olFL/FR
delta-octalactoneFL/FR
gamma-octalactoneFL/FR
3-octen-2-olFL/FR
 octyl 2-furoateFL
 octyl isobutyrateFL/FR
 propionic acidFL
 strawberry furanone acetateFL/FR
delta-tetradecalactoneFL/FR
 triacetinCS
2-tridecanoneFL/FR
delta-undecalactoneFL/FR
gamma-undecalactoneFL/FR
 undecanoic acidFL/FR
 vanilla absoluteFL/FR
 vanilla oleoresinFL/FR
 vanillinFL/FR
 vanillyl acetateFL/FR
 vanillyl alcoholFL/FR
 vanillyl isobutyrateFL/FR
 vanillylidene acetoneFL/FR
potential uses :
 chocolate cocoa
 coconut
 cream
 milk
 nut
 vanilla
 whiskey
natural occurrence in :    note
 beer  
 brandy  
 grape  
 guava S
 rum  
 sherry  
 vanilla  
 whiskey scotch whiskey  
 wine red wine  
 wine white wine  

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