2,2-dimethyl-4-(propan-2-yl)-2H-1,3-benzodioxole

• ChemBase ID: 290426
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: CC1(C)Oc2cccc(C(C)C)c2O1
• Canonical SMILES: CC(c1cccc2c1OC(O2)(C)C)C
• InChI: InChI=1S/C12H16O2/c1-8(2)9-6-5-7-10-11(9)14-12(3,4)13-10/h5-8H,1-4H3
• InChIKey: DHDJXCHGRUOYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-(propan-2-yl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 4-isopropyl-2,2-dimethyl-1,3-benzodioxole
• Synonyms: 4-Isopropyl-2,2-dimethylbenzo[d][1,3]dioxole

Database IDs

• CAS Number: 201166-22-5
• MDL Number: MFCD12024638
• PubChem SID: 180675957
• PubChem CID: 19710760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.319084
• LogD (pH = 7.4): 3.319084
• Log P: 3.319084
• Molar Refractivity: 55.8798 cm^3
• Polarizability: 21.921057 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%