Basic information
- Standard SMILES
COc1ccc(O)c(C(=O)O)c1- InChIKey
IZZIWIAOVZOBLF-UHFFFAOYSA-N- Molecular formula
- C8H8O4
- Average molar mass
- 168.15 g/mol
- Monoisotopic mass
- 168.04225874
Overview
5-methoxysalicylic acid is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.
Names & identifiers
- Preferred name
- 5-Methoxysalicylic Acid
- IUPAC
- 2-hydroxy-5-methoxybenzoic acid
- English name
- 5-Methoxysalicylic acid
- Molecular formula
- C8H8O4
- Molecular weight
- 168.15
Names & synonyms
5-Methoxysalicylic acid2-Hydroxy-5-methoxybenzoic acid2612-02-4Benzoic acid, 2-hydroxy-5-methoxy-5-Methoxy-2-hydroxybenzoic acidNSC-25794EQ4PA4ASHDTXSID0062551CHEBI:89830RefChem:103076Bee Venom Wart Remover CreamDTXCID5037448
Show more names
RARECHEM AL BO 0993LABOTEST-BB LT008479796-HYDROXY-3-ANISIC ACID2-hydroxy-m-anisic acid5-MethoxysalicylicAcid>
220-037-86-hydroxy-m-anisic acidMFCD00002459Acid5-methoxysalicylic5-MeOSA5-o-METHYL GENTISIC ACIDm-Anisic acid, 6-hydroxy-2-hydroxy-5-methoxy-benzoic acid
Database identifiers
- CAS
2612-02-4- PubChem CID
- 75787
- DTXSID
DTXSID0062551- ChEMBL
CHEMBL452949- ChEBI
CHEBI:89830- UNII
- 4EQ4PA4ASH
- EC Number
- 220-037-8
- Nikkaji
- J26.970K
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 168
Experimental & physicochemical properties
Solubility9 mg/mL
Melting Point142 - 146 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 141 · 141-143 °C(lit.)
- Boiling point
- 217.07 °C · 217.07°C (rough estimate)
- Density
- 1.1816 · 1.1816 (rough estimate)
- refractive index
- 1.4611 · 1.4611 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Fine Crystalline Powder
- pka
- 3.01 · 3.01±0.10(Predicted)
- color
- Beige
- Water Solubility
- 1.7 g/L · 1.7 g/L (10 ºC)
- BRN
- 2209647 · 2209647
- InChI
- 1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
- InChIKey
- IZZIWIAOVZOBLF-UHFFFAOYSA-N
- SMILES
- COc1ccc(O)c(c1)C(O)=O
- LogP
- 2.1 · 2.100 (est)
- CAS DataBase Reference
- 2612 · 2612-02-4(CAS DataBase Reference)
- EPA Substance Registry System
- 2 · Benzoic acid, 2-hydroxy-5-methoxy- (2612-02-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29189900 · 29189900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzoic acid, 2-hydroxy-5-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29189900
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Pharmacology
Tissue LocationsErythrocyte
Cellular LocationsCytoplasm
Uses & manufacturing
UsesSynthetic Polymer MALDI Matrix Compounds
General Manufacturing InformationBenzoic acid, 2-hydroxy-5-methoxy-: INACTIVE
Applications
Description5-Methoxysalicylic acid is a chemical compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. It is a component of castoreum, the exudate from the castor sacs of the mature beaver.A mixture of 5-methoxysalicylic acid and spermine can be used as a matrix for oligonucleotides analysis in MALDI mass spectrometry.It is an isomer of vanillic acid.2-Hydroxy-5-methoxybenzoic acid is matrix additive which enhances the electrical conductivity of the matrix crystal during matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS).
Uses5-Methoxysalicylic acid was used to evaluate MALDI matrix/solvent combinations for intact spore mass spectrometry of Fusarium species.
Uses2-Hydroxy-5-methoxybenzoic acid was used to evaluate MALDI matrix/solvent combinations for intact spore mass spectrometry of Fusarium species.
General Description2-Hydroxy-5-methoxybenzoic acid is matrix additive which enhances the electrical conductivity of the matrix crystal during matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS).
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI:5-methoxysalicylic acid is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.
Related reactions
26 records
Linked notes
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