5-propyl-2H-1,3-benzodioxole

• ChemBase ID: 167740
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c12c(ccc(c1)CCC)OCO2
• Canonical SMILES: CCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3
• InChIKey: MYEIDJPOUKASEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-2H-1,3-benzodioxole
• IUPAC Traditional name: dihydrosafrole
• Synonyms: 5-Propyl-1,3-benzodioxole; 1,2-(Methylenedioxy)-4-propyl-benzene; 5-Propylbenz[1,3]dioxole; Dihydrosafrole; 2',3'-Dihydrosafrole; NSC 27867; NSC 33707; Dihydrosafrole

Database IDs

• CAS Number: 94-58-6
• PubChem SID: 162261873
• PubChem CID: 7197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.999038
• LogD (pH = 7.4): 2.999038
• Log P: 2.999038
• Molar Refractivity: 46.0681 cm^3
• Polarizability: 18.23523 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Yellow to Brown Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D449920

Safrole derivative. Carcinogenic.

REFERENCES

• Gold, L. et al.; Mutat. Res. 286, 75 (1993)