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Protocatechuic acid

Protocatechuic acid structure

CAS No:
99-50-3
Formula:
C7H6O4
Chemical Name:
Protocatechuic acid
Synonyms:
Benzoic acid,3,4-dihydroxy-;Protocatechuic acid;3,4-Dihydroxybenzoic acid;4-Carboxy-1,2-dihydroxybenzene;4,5-Dihydroxybenzoic acid;NSC 16631;1,2-Dihydroxybenzene-4-carboxylic acid;Protocatechoic acid
Categories:
Cosmetic Ingredient > Skin Protecting

Description

Protocatechuic acid is a phenolic compound which exhibits neuroprotective effect.

Solid

3,4-dihydroxybenzoic acid is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has a role as a human xenobiotic metabolite, a plant metabolite, an antineoplastic agent, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor and an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor. It is a member of catechols and a dihydroxybenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 3,4-dihydroxybenzoate.

Protocatechuic acid Basic Attributes

Molecular Weight：

154.12

Exact Mass：

154.12

BRN：

1448841

EC Number：

202-760-0

UNII：

36R5QJ8L4B

NSC Number：

16631

DSSTox ID：

DTXSID4021212

HScode：

29182990

Characteristics

PSA：

77.8

XLogP3：

1.1

Appearance：

Beige to brown Fine Crystalline Powder

Density：

1.6±0.1 g/cm3

Melting Point：

221 °C (decomp)

Boiling Point：

237.46°C (rough estimate)

Flash Point：

216.3±22.4 °C

Refractive Index：

1.671

Water Solubility：

soluble in hot alcohol and ether. Slightly soluble in water.

Storage Conditions：

Store below +30°C.

PKA：

4.26(at 25 °C)

Dissociation Constants：

4.26 (at 25 °C)

Collision Cross Section：

122.3 Å² [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|122.9 Å² [M-H]-

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36-37/39

RTECS Number：

UL0560000

Marks：

Stability/Shelf Life：

Stable. Incompatible with strong oxidizing agents, strong bases.

Precautionary statement(s)：

P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (79.65%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 172 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved. (See all compounds classified as Anticarcinogenic Agents.)

Metabolism/Metabolites：

Protocatehuic acid is a known human metabolite of 3,4-dihydroxyphenylacetic acid.

MeSH Entry Terms：

3,4-dihydroxybenzoic acid

Protocatechuic acid Use and Manufacturing

Methods of Manufacturing

It is derived from vanillin by alkali melting and acidification.

Uses

A phenolic acid antioxidant and chemopreventive agent

Use Classification：

Food additives -> Flavoring Agents

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:154.12
XLogP3:1.1
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:154.02660867
Monoisotopic Mass:154.02660867
Topological Polar Surface Area:77.8
Heavy Atom Count:11
Complexity:157
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Vanillin

Downstream Products

Catechol

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Guide of Protocatechuic acid

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Material
Downstream Products
Recommended Suppliers
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