2,2-dimethyl-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 82686
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: O1c2ccccc2CCC1(C)C
• Canonical SMILES: CC1(C)CCc2c(O1)cccc2
• InChI: InChI=1S/C11H14O/c1-11(2)8-7-9-5-3-4-6-10(9)12-11/h3-6H,7-8H2,1-2H3
• InChIKey: MITIYLBEZOKYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 2,2-dimethyl-3,4-dihydro-1-benzopyran
• Synonyms: 3,4-Dihydro-2,2-dimethyl-2H-chromene; 3,4-Dihydro-2,2-dimethyl-2H-1-benzopyran; 2,2-Dimethylchroman; 2,2-dimethyl-3,4-dihydro-2H-1-benzopyran

Database IDs

• CAS Number: 1198-96-5
• MDL Number: MFCD00052285
• PubChem SID: 162069805
• PubChem CID: 136936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9971833
• LogD (pH = 7.4): 2.9971833
• Log P: 2.9971833
• Molar Refractivity: 49.4888 cm^3
• Polarizability: 19.423681 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67.5-68°C/2mm
• Density: 1.0237
• Refractive Index: 1.5264
• Hydrophobicity(logP): 3.643

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%