4707-46-4
Product Name:
2,4-DIHYDROXY-3,6-DIMETHYLBENZOIC ACID
Formula:
C9H10O4
Synonyms:
2,4-Dihydroxy-3,6-dimethylbenzoic acid;3,6-Dimethyl-ß-resorcylic acid
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
Collision Cross Section | 127.5 Ų [M+H-H2O]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
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SAFETY INFORMATION
Signal word | Warning |
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Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
Molecular Weight | 182.17 g/mol |
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XLogP3 | 2 |
Hydrogen Bond Donor Count | 3 |
Hydrogen Bond Acceptor Count | 4 |
Rotatable Bond Count | 1 |
Exact Mass | 182.05790880 g/mol |
Monoisotopic Mass | 182.05790880 g/mol |
Topological Polar Surface Area | 77.8 Ų |
Heavy Atom Count | 13 |
Formal Charge | 0 |
Complexity | 204 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
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.