ferulic acid
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IUPAC name :3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
InChI :InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
InChIKey :KSEBMYQBYZTDHS-UHFFFAOYAB
SMILES :COC1=C(C=CC(=C1)C=CC(=O)O)O
cas number :1135-24-6
(EINECS) number :214-490-0
coe number :10113
fl. number :08.089
molar refractivity :52.26 ± 0.3 cm3
parachor :403.7 ± 4.0 cm3
index of refraction :1.626 ± 0.02
surface tension :56.1 ± 3.0 dyne/cm
density :1.316 ± 0.06 g/cm3
polarizability :20.72 ± 0.5 10-24cm3
XlogP : 1.40
molecular weight : 194.1840000 (IUPAC)
formula :C10 H10 O4
NMR Predictor :Predict
 
 
IUPAC name :(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
InChI :InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKey :KSEBMYQBYZTDHS-HWKANZROBE
SMILES :COC1=C(C=CC(=C1)\C=C\C(=O)O)O
cas number :537-98-4
(EINECS) number :208-679-7
beilstein number :1570363
molar refractivity :52.26 ± 0.3 cm3
parachor :403.7 ± 4.0 cm3
index of refraction :1.626 ± 0.02
surface tension :56.1 ± 3.0 dyne/cm
density :1.316 ± 0.06 g/cm3
polarizability :20.72 ± 0.5 10-24cm3
XlogP : 1.40
molecular weight : 194.1840000 (IUPAC)
formula :C10 H10 O4
BioActivity Analysis :69416
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :4-hydroxy-3-methoxycinnamic acid
SAFC Global® :ferulic acid
organoleptics :
properties :
appearence :pale yellow to tan powder
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 169.00 to 173.00 °C. @ 760.00 mm Hg
boiling point : 368.00 to 370.00 °C. @ 760.00 mm Hg
flash point : 302.00  °F.  TCC  ( 150.00 °C. )
logP (o/w) : 1.51
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and 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) : 
  intravenous-Mouse    857.00  mg/kg

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :natural substances and extractives
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.097 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3200 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for ferulic acid fragrance usage levels up to :
 not for fragrance use.
recommendation for ferulic acid flavor usage levels up to :
 not for flavor use.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 3.0000015.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 2.0000010.00000
Edible ices, including sherbet and sorbet (03.0) : 3.0000015.00000
Processed fruit (04.1) : 2.0000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 3.0000015.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 15.0000075.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
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
Chemical Carcinogenesis Research Information System :Search
AIDS Citations :Search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
(EINECS) number :214-490-0
chemidplus :001135246
EPA Substance Registry Services :1135-24-6
 
 
 
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
(EINECS) number :208-679-7
RTECS :GD9275000 for cas# 537-98-4
chemidplus :000537984
EPA Substance Registry Services :537-98-4
dtp/nci :2821
references :
 
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
fl. number :08.089
pubchem :157629
 
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
NIST Chemistry WebBook :1973712778
pubchem :154150
Cosmetics :
Cosmetic uses : antimicrobial agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 coniferic acid
4-hydroxy-3-methoxycinnamic acid
4-hydroxy-3-methoxycinnammic acid
3-(4-hydroxy-3-methoxyphenyl) acrylic acid
3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
3-methoxy-4-hydroxycinnamic acid
soluble in :
 alcohol
 water, 5970 mg/L @ 25C
insoluble in :
 water
potential uses :
 antimicrobial agents
natural occurrence in :    note
 asparagus raw asparagus - 35 mg/kg S
 beer - up to 2 mg/kg  
 currant black currant - up to 19 mg/kg S
 soybean - up to 0.1 mg/kg S
 spirits - up to 0.4 mg/kg  
 wine - up to 12 mg/kg  

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