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Kojic acid(CAS No. 501-30-4)

Kojic acid C6H6O4 (cas 501-30-4) Molecular Structure

501-30-4 Structure

Identification and Related Records

【Name】
Kojic acid
【CAS Registry number】
501-30-4
【Synonyms】
Kojic acid(whitening agent in cosmetic)
3-O-Ethyl ascorbic acid
5-Hydroxy-2-hydroxymethyl-4H-4-pyranone
4H-Pyran-4-one,5-hydroxy-2-(hydroxymethyl)-
5-Hydroxy-2-hydroxymethyl-4-pyrone
5-Hydroxy-2-(hydroxymethyl)-4-pyrone
5-18-02-00516 (Beilstein Handbook Reference)
5-hydroxy-2-(hydroxymethyl)pyran-4-one
5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one
4H-Pyran-4-one, 5-hydroxy-2- (hydroxymethyl)-
【EINECS(EC#)】
207-922-4
【Molecular Formula】
C6H6O4 (Products with the same molecular formula)
【Molecular Weight】
142.11
【Inchi】
InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
【InChIKey】
BEJNERDRQOWKJM-UHFFFAOYSA-N
【Canonical SMILES】
C1=C(OC=C(C1=O)O)CO
【MOL File】
501-30-4.mol

Chemical and Physical Properties

【Appearance】
Tan powder
【Density】
1.542 g/cm3
【Melting Point】
151-156℃
【Boiling Point】
401.7 °C at 760 mmHg
【Flash Point】
179.9 °C
【Water】
SOLUBLE
【Solubilities】
soluble
【Color/Form】
Prismatic needles from acetone, ethanol+ether or methanol+ethyl acetate
Crystals
Prisms, needles from acetone
【Stability】
Stable. Combustible. Incompatible with strong oxidizing agents.
【HS Code】
29329995
【Storage temp】
Store in a cool, dry place. Store in a tightly closed container.
【Spectral properties】
MASS: 3946 (NIST/EPA/MSDC Mass Spectral database, 1990 version); 534 (National Bureau of Standards)
IR: 5765 (Coblentz Society spectral collection)
UV: 17671 (Sadtler Research Laboratories spectral collection)
1H NMR: 445 (Varian Associates NMR spectra collection)
【Computed Properties】
Molecular Weight:142.10944 [g/mol]
Molecular Formula:C6H6O4
XLogP3-AA:-0.9
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:142.026609
MonoIsotopic Mass:142.026609
Topological Polar Surface Area:66.8
Heavy Atom Count:10
Formal Charge:0
Complexity:214
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
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
Xn
【Risk Statements】
R40
【Safety Statements 】
S24/25
【Transport】
10kg
【Octanol/Water Partition Coefficient】
log Kow = -0.64
【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

Antibiotic substance produced in an aerobic process by a variety of microorganisms from a wide-range of carbon sources.
Fermentation of starches and sugars by certain molds.
... Readily obtained from D-glucose either enzymatically by Aspergillus oryzae (growing on steamed rice) or chemically via pyranoid 3,2-enolones.
【Usage】

Converted to maltol and ethyl maltol, flavor-enhancing additives.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Naturally occurring or synthetic substances that inhibit or retard the oxidation of a substance to which it is added. They counteract the harmful and damaging effects of oxidation in animal tissues.
【Therapeutic Uses】
Depigmenting agent /for skin lightening/ [Zhu W, Gao J; J Investig Dermatol Symp Proc 13 (1): 20-4 (2008)]

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 11(SRC), determined from a log Kow of -0.64(2) and a regression-derived equation(3), indicates that kojic acid is expected to have very high mobility in soil(SRC). Volatilization of kojic acid from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.4X10-7 atm-cu m/mole(SRC), using a fragment constant estimation method(4). Kojic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.2X10-6 mm Hg(SRC), determined from a fragment constant method(5). Biodegradation data were not available(SRC, 2008).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 11(SRC), determined from a log Kow of -0.64(2) and a regression-derived equation(3), indicates that kojic acid is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 2.4X10-7 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 3(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data were not available(SRC, 2008).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), kojic acid, which has an estimated vapor pressure of 3.2X10-6 mm Hg at 25 deg C(SRC), determined from a fragment constant method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase kojic acid is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 6 hours(SRC), calculated from its rate constant of 6.4X10-11 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3). Vapor-phase kojic acid is degraded in the atmosphere by reaction with ozone radicals(SRC); the half-life for this reaction in air is estimated to be 21 hours(SRC), calculated from its rate constant of 1.3X10-17 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3). Particulate-phase kojic acid may be removed from the air by wet or dry deposition(SRC). Kojic acid contains chromophores that absorb at wavelengths >290 nm(4) and therefore may be susceptible to direct photolysis by sunlight(SRC).

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