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Vanillic acid

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Name

Vanillic acid

EINECS 204-466-8
CAS No. 121-34-6 Density 1.351 g/cm3
PSA 66.76000 LogP 1.09900
Solubility 1500 mg/L at 14 ºC in water Melting Point 208-210 ºC
Formula C8H8O4 Boiling Point 353.4 ºC at 760 mmHg
Molecular Weight 168.149 Flash Point 149.4 ºC
Transport Information N/A Appearance white odourless crystals or powder
Safety 37/39-26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 121-34-6 (Vanillic acid) Hazard Symbols IrritantXi
Synonyms

2-Methoxy-4-carboxyphenol;3-Methoxy-4-hydroxybenzoic acid;4-Hydroxy-3-methoxybenzoic acid;NSC 3987;NSC 674322;VA;m-Methoxy-p-hydroxy-benzoic acid;Benzoicacid, 4-hydroxy-3-methoxy-;

Article Data 188

Vanillic acid Chemical Properties

Molecular Structure of Vanillic acid (CAS NO.121-34-6):

IUPAC Name: 4-Hydroxy-3-methoxybenzoic acid
Canonical SMILES: COC1=C(C=CC(=C1)C(=O)O)O
InChI: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N
Molecular Weight: 168.14672 [g/mol]
Molecular Formula: C8H8O4
XLogP3: 1.4
H-Bond Donor: 2
H-Bond Acceptor: 4 
EINECS: 204-466-8
Appearance: white odourless crystals or powder
Melting Point: 208-210 °C(lit.)
Index of Refraction: 1.585
Molar Refractivity: 41.74 cm3
Molar Volume: 124.3 cm3
Surface Tension: 56.5 dyne/cm
Density: 1.351 g/cm3
Flash Point: 149.4 °C
Enthalpy of Vaporization: 63.14 kJ/mol
Boiling Point: 353.4 °C at 760 mmHg
Vapour Pressure: 1.32E-05 mmHg at 25 °C
FEMA: 3988
Stability: Stable. Combustible. Incompatible with strong oxidizing agents.
Water Solubility: 1500 mg/L at 14 °C
Classification Code: Mutation data  
Product Categories: FINE Chemical & INTERMEDIATES; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; BUILDING BLOCKS; BenzoicAcidDerivative; Organic acids

Vanillic acid Uses

 Vanillic acid (CAS NO.121-34-6) is a benzoic acid derivative used as a flavoring agent. It is an oxidized form of vanillin. It is also an intermediate in the production of vanillin from ferulic acid.

Vanillic acid Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 2691mg/kg (2691mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 104, Pg. 793, 1984.
rat LD50 intraperitoneal 5020mg/kg (5020mg/kg)   Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 243, Pg. 609, 1956.

Vanillic acid Consensus Reports

Reported in EPA TSCA Inventory.

Vanillic acid Safety Profile

Safety Information of Vanillic acid (CAS NO.121-34-6):
Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 37/39-26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing. 
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 1
RTECS: YW5300000
Hazard Note: Irritant
Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Vanillic acid Specification

 Vanillic acid (CAS NO.121-34-6), its Synonyms are 3-Methoxy-4-hydroxybenzoic acid ; 4-Hydroxy-3-methoxybenzoic acid ; Benzoic acid, 4-hydroxy-3-methoxy- ; Acide vanillique ; Protocatechuic acid, 3-methyl ester ; VA ; m-Anisic acid, 4-hydroxy- ; p-Vanillic acid .

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