3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one

• ChemBase ID: 105696
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: CCCCC1OC(=O)C2=CCCCC12
• Canonical SMILES: CCCCC1OC(=O)C2=CCCCC12
• InChI: InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3
• InChIKey: UPJFTVFLSIQQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
• Synonyms: 3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone; SEDANOLIDE

Database IDs

• CAS Number: 6415-59-4
• PubChem SID: 162092375
• PubChem CID: 5018391

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3948777
• LogD (pH = 7.4): 3.3948777
• Log P: 3.3948777
• Molar Refractivity: 55.7747 cm^3
• Polarizability: 21.895538 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02193780

From Celery Seed Oil
Induces the glutathione S-transferase enzyme system and inhibits chemically induced carcinogenesis.

REFERENCES

• Zheng, G-q., et al., Nutr. Cancer , 19 : 77-86, (1993).