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Vanillic acid

Vanillic acid structure

CAS No:
121-34-6
Formula:
C8H8O4
Chemical Name:
Vanillic acid
Synonyms:
Benzoic acid,4-hydroxy-3-methoxy-;Vanillic acid;4-Hydroxy-3-methoxybenzoic acid;VA;3-Methoxy-4-hydroxybenzoic acid;2-Methoxy-4-carboxyphenol;NSC 3987;NSC 674322;m-Methoxy-p-hydroxy-benzoic acid;Methylprotocatechuic acid;4-Carboxyl-2-methoxyphenol
Categories:
Pharmaceutical Intermediates > Antineoplastics

Description

white odourless crystals or powder 4-Hydroxy-3-methoxybenzoic acid has a vanilla-like odor and taste. ChEBI: A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3.Vanillic acid is a dihydroxybenzoic acid that can be used as a flavoring agent. As an oxidized form of vanillin, it is the intermediate product during the two-step bioconversion process from ferulic acid to vanillin. It exists in high amount in the root of Angelica sinenisis, which is a

Solid|White to beige powder or needle; vanilla like odour

Vanillic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a monohydroxybenzoic acid and a methoxybenzoic acid. It is a conjugate acid of a vanillate.|A flavoring agent. It is the intermediate product in the two-step bioconversion of ferulic acid to vanillin. (J Biotechnol 1996;50(2-3):107-13).

Vanillic acid Basic Attributes

Molecular Weight：

168.148

Exact Mass：

168.15

EC Number：

204-466-8

UNII：

GM8Q3JM2Y8

NSC Number：

674322|3987

DSSTox ID：

DTXSID6059522

HScode：

29189090

Characteristics

PSA：

66.8

XLogP3：

1.4

Appearance：

Solid

Density：

1.3037 (rough estimate)

Melting Point：

211.5 °C

Boiling Point：

257.07°C (rough estimate)

Flash Point：

149.4±17.2 °C

Refractive Index：

1.5090 (estimate)

Water Solubility：

1.5 mg/mL at 14 °C

Storage Conditions：

Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Vapor Pressure：

1.32E-05mmHg at 25°C

Collision Cross Section：

136.2 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

37/39-26-36

RTECS Number：

YW5300000

Marks：

Stability/Shelf Life：

Stable. Combustible. Incompatible with strong oxidizing agents.

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 197 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

4 Hydroxy 3 methoxybenzoic Acid

Vanillic acid Use and Manufacturing

Uses

Vanillin, a compound widely used in foods, beverages, cosmetics and drugs, has been reported to exhibit multifunctional effects such as antimutagenic, antiangiogenetic, anti-colitis, anti-sickling, an d antianalgesic effects. However, results of studies on the antioxidant activity of vanillin are not consistent. A flavoring agent.

Manufacturing Info：

Benzoic acid, 4-hydroxy-3-methoxy-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:168.15
XLogP3:1.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:168.04225873
Monoisotopic Mass:168.04225873
Topological Polar Surface Area:66.8
Heavy Atom Count:12
Complexity:168
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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