Basic information
- Name:
Vanillic acid
- CAS No.:
121-34-6
- Molecular Structure:
- Formula:
- C8H8O4
- Molecular Weight:
- 168.15
- 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-;
- EINECS:
- 204-466-8
- Density:
- 1.351 g/cm3
- Melting Point:
- 208-210 ºC
- Boiling Point:
- 353.4 ºC at 760 mmHg
- Flash Point:
- 149.4 ºC
- Solubility:
- 1500 mg/L at 14 ºC in water
- Appearance:
- white odourless crystals or powder
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 37/39-26-36 Details
- particular:
- particular
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Chemistry
Molecular Structure of Vanillic acid (CAS NO.121-34-6):
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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
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.
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. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Safety Information of Vanillic acid (CAS NO.121-34-6):
Hazard Codes: 
Xi
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.
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 .