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501-30-4 structure

Kojic acid

Iupac Name:5-hydroxy-2-(hydroxymethyl)pyran-4-one
CAS No.:501-30-4
EINECS(EC#): 207-922-4
Molecular Weight:142.10944
Molecular Formula:C6H6O4 (isomer)
1. Names and Identifiers
1.1 Synonyms

01K304 2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one 2-Hydroxymethyl-5-hydroxy-?-pyrone 2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one 2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE 2-Hydroxymethyl-5-hydroxy-gamma-pyrone 2-Hydroxymethyl-5-Hydroxy-G-Pyrone 3-O-Ethyl ascorbic acid 4H-Pyran-4-one, 5-hydroxy-2- (hydroxymethyl)- 4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)- 4H-Pyran-4-one,5-hydroxy-2-(hydroxymethyl)- 501-30-4 5-18-02-00516 (Beilstein Handbook Reference) 5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4- 5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one 5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution 5-Hydroxy-2-(hydroxymethyl)-4-pyrone 5-hydroxy-2-(hydroxymethyl)pyran-4-one 5-Hydroxy-2-hydroxymethyl-4H-4-pyranone 5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one 5-Hydroxy-2-hydroxymethyl-4-pyrone 5-Hydroxy-2-hydroxymethyl-I(3)-pyron 5-Hydroxy-2-hydroxymethyl-pyran-4-one 6K23F1TT52 AB0010492 AC-11658 acido kojico ACon1_000622 AI3-02549 AK-84878 AKOS000120649 ANW-46611 AS-11648 BBL010645 BDBM50031467 BEJNERDRQOWKJM-UHFFFAOYSA- BIDD:ER0501 BRN 0120895 BSPBio_003288 C14516 C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC CAS-501-30-4 CCG-38458 CCRIS 4131 CHEBI:43572 CHEMBL287556 CS-0032701 DB01759 DivK1c_000923 DSSTox_CID_20236 DSSTox_GSID_40236 DSSTox_RID_79455 DTXSID2040236 EBD70941 EINECS 207-922-4 F0001-1307 FT-0627581 H802 HMS3604L04 HMS502O05 HSDB 7664 HY-W050154 IDI1_000923 K0010 K0012 KBio1_000923 KBio2_000671 KBio2_003239 KBio2_005807 KBio3_002508 KBioGR_001002 KBioSS_000671 kojic acid Kojic Acid Dipalmitate 5kg Kojic Acid Solution Kojic acid(whitening agent in cosmetic) Kojic acid, 99% Kojic acid, analytical standard Kojic acid, purum, >=98.0% (HPLC) Kojisaeure KS-00000GGK KSC-11-228-2 KUC106760N LS-127450 M-6079 MCULE-1079267668 MEGxm0_000388 MFCD00006580 Natural Kojic Acid Powder NCGC00017325-01 NCGC00017325-02 NCGC00017325-03 NCGC00017325-04 NCGC00017325-05 NCGC00017325-06 NCGC00142361-01 NCGC00168903-01 NCGC00168903-02 NCGC00181145-01 NINDS_000923 NS00013805 NSC 1942 NSC1942 NSC-1942 Oprea1_038773 Pyran-4-one, 5-hydroxy-2-(hydroxymethyl) Q416285 s5174 SBB005397 SC-81009 SCHEMBL36895 SMP1_000171 SPBio_001875 Spectrum_000191 Spectrum2_001828 Spectrum3_001704 Spectrum4_000571 Spectrum5_001085 SR-01000945134 SR-01000945134-1 ST019399 STK801688 TNP00261 Tox21_110814 Tox21_110814_1 Tox21_113449 UNII-6K23F1TT52 WLN: T6O DVJ B1Q EQ Z381040328 ZINC13831818

1.2 Inchi
InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
1.3 InChkey
BEJNERDRQOWKJM-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=C(OC=C(C1=O)O)CO
1.5 Isomers Smiles
C1=C(OC=C(C1=O)O)CO
2. 3D Conformer
3. Properties
3.1 Appearance
Tan powder
3.2 Density
1.542
3.3 Melting Point
151-156℃
3.4 Boiling Point
401.7 °C at 760 mmHg
3.5 Vapour
3.21X10-6 mm Hg at 25 °C (est)
3.6 Flash Point
179.9 °C
3.7 Solubility
soluble
3.8 Color/Form
Prismatic needles from acetone, ethanol+ether or methanol+ethyl acetate
Crystals
Prisms, needles from acetone
3.9 Stability
Stable. Combustible. Incompatible with strong oxidizing agents.
3.9 Stability
3.10 HS Code
29329995
3.11 Storage temp
Store in a cool, dry place. Store in a tightly closed container.
3.12 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)
4. Safety and Handling
4.1 Hazard Codes
Xn
4.2 Risk Statements
R40
4.3 Safety Statements
S24/25
4.4 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UQ0875000
CHEMICAL NAME :
4H-Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)-
CAS REGISTRY NUMBER :
501-30-4
BEILSTEIN REFERENCE NO. :
0120895
LAST UPDATED :
199612
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C6-H6-O4
MOLECULAR WEIGHT :
142.12
WISWESSER LINE NOTATION :
T6O DVJ B1Q EQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
4 gm/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory depression
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1500 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory depression
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1500 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory depression
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :
Sister chromatid exchange
TEST SYSTEM :
Rodent - hamster Ovary
DOSE/DURATION :
4500 mg/L
REFERENCE :
TOLED5 Toxicology Letters. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1977- Volume(issue)/page/year: 59,213,1991
4.5 Transport
10kg
4.6 Octanol/Water Partition Coefficient
log Kow = -0.64
4.7 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.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:142.10944g/mol
  • Molecular Formula:C6H6O4
  • Exact Mass:142.026609
  • Monoisotopic Mass:142.026609
  • Complexity:214
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:66.8
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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