3-Methylorsellinic acid
Basic information
- CAS
4707-46-4- Standard SMILES
Cc1cc(O)c(C)c(O)c1C(=O)O- InChIKey
VHNLJRRECIZZPX-UHFFFAOYSA-N- Molecular formula
- C9H10O4
- Average molar mass
- 182.17 g/mol
- Monoisotopic mass
- 182.0579088
Overview
3-methylorsellinic acid is a dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 3 is substituted by a methyl group. It has a role as an antibacterial agent, a fungal metabolite and an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It is functionally related to an o-orsellinic acid. It is a conjugate acid of a 3-methylorsellinate.
Names & identifiers
- Preferred name
- 3-Methylorsellinic acid
- IUPAC
- 2,4-dihydroxy-3,6-dimethylbenzoic acid
- English name
- 2,4-Dihydroxy-3,6-dimethylbenzoic acid
- Molecular formula
- C9H10O4
- Molecular weight
- 182.17
Names & synonyms
2,4-dihydroxy-3,6-dimethylbenzoic acid4707-46-43-METHYLORSELLINIC ACIDbeta-orcinolcarboxylic acid3,6-Dimethyl-2,4-dihydroxybenzoic acidCHEBI:146309DTXSID20352972b-Orcinolcarboxylateb-Orcinolcarboxylic acidRefChem:94941DTXCID603040363-Methyl orsellinic Acid
Show more names
2,4-DIHYDROXY-3,6-DIMETHYLBENZOIC ACID FBenzoic acid, 2,4-dihydroxy-3,6-dimethyl-2,4-DIHYDROXY-3,6-DIMETHYLBENZOIC ACID 99+%2,4-Dihydroxy-3,6-dimethylbenzoic acid for synthesis
2,4-DIHYDROXY-3,6-DIMETHYLBENZOICACIDMFCD00239340Methylorsellinic acid, 3-KBio1_001999Spectrum_000611SpecPlus_000959Spectrum2_000413Spectrum3_000186
Database identifiers
- CAS
4707-46-4- PubChem CID
- 736228
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 204
Experimental & physicochemical properties
Collision Cross Section127.5 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 186 · 186-189°C
- Boiling point
- 407.4 · 407.4±25.0 °C(Predicted)
- Density
- 1.386 · 1.386±0.06 g/cm3(Predicted)
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- DMF: Soluble; DMSO: Soluble; Ethanol: Soluble; Methanol: Soluble
- form
- A solid
- pka
- 3.31 · 3.31±0.25(Predicted)
- InChI
- 1S/C9H10O4/c1-4-3-6(10)5(2)8(11)7(4)9(12)13/h3,10-11H,1-2H3,(H,12,13)
- InChIKey
- VHNLJRRECIZZPX-UHFFFAOYSA-N
- SMILES
- Oc1c(c(cc(c1C(=O)O)C)O)C
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information2,4-Dihydroxy-3,6-dimethylbenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 2 water endangering
- hs_code
- 2918 29 00
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-Methyl orsellinic acid is the fungal metabolite. 3-Methyl orsellinic acid can be used for synthesis of tripodalsporormielones AeC, and exhibits potential in researches related to memory and cognition[1].
Additional notes
DefinitionChEBI: 3-methylorsellinic acid is a dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 3 is substituted by a methyl group. It has a role as a fungal metabolite, an antibacterial agent and an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It is functionally related to an o-orsellinic acid. It is a conjugate acid of a 3-methylorsellinate.
Related reactions
0 records
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Compound notes
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