2H-1,3-benzodioxol-5-ol

• ChemBase ID: 85674
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: O1c2c(ccc(c2)O)OC1
• Canonical SMILES: Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
• InChIKey: LUSZGTFNYDARNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxol-5-ol
• IUPAC Traditional name: sesamol
• Synonyms: 3,4-(Methylenedioxy)phenol; 5-Benzodioxolol; 1,3-Benzodioxol-5-ol; Sesamol; benzo[d][1,3]dioxol-5-ol; 3,4-METHYLENEDIOXYPHENOL; Sesamol; Sesamol; 1,3-Benzodioxol-5-ol; 4-Hydroxy-1,2-methylenedioxybenzene; 5-Hydroxy-1,3-benzodioxole; NSC 59256; 3,4-亚甲二氧基苯酚; 芝麻酚; 3,4-二亚甲氧基苯酚

Database IDs

• CAS Number: 33-31-3; 533-31-3
• EC Number: 208-561-5
• MDL Number: MFCD00005827
• Beilstein Number: 127405
• PubChem SID: 162072790; 24899796; 24888302; 24899539
• PubChem CID: 68289
• Chemspider ID: 61586
• KEGG ID: C10832
• Wikipedia Title: Sesamol

CALCULATED PROPERTIES

• Acid pKa: 9.794859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2928921
• LogD (pH = 7.4): 1.2911781
• Log P: 1.2929139
• Molar Refractivity: 33.8058 cm^3
• Polarizability: 13.429402 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white to tan crystalline
• Melting Point: 61-65°C; 61-65°C; 62-65 °C; 62-65 °C(lit.); 62–65 °C
• Boiling Point: 113-116°C/2mm; 113-116°C/2mm; 121–127 °C at 5 mmHg
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant/Light Sensitive; Light Sensitive
• RTECS: SM0890000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-40
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• NFPA704:
  

  1

  1

  0
• GHS Hazard statements: H315-H319-H335; H351-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C7H6O3
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05218032

MP Biomedicals Rare Chemical collection

Sigma Aldrich - S3003

Packaging
5, 25 g in glass bottle

Sigma Aldrich - S8518

包装
在氩气下包装

Toronto Research Chemicals - S280600

Sesamol is a natural component of sesame oil with antioxidant activity. Sesamol has potential protective effects against free radicals as well as some antifungal activity. Sesamol can also be used as an intermediate in the preparation of antidepressants s

REFERENCES

• Kim, J.Y. et al.: J. Agric. Food Chem., 51, 3460 (2003)
• Toshiko, O.: New Food Indust., 33, 1 (2003)
• Wynn, J.P. et al.: Lipids, 32, 605 (2003)