2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbaldehyde

• ChemBase ID: 82697
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O1c2c(cc(cc2)C=O)CCC1(C)C
• Canonical SMILES: O=Cc1ccc2c(c1)CCC(O2)(C)C
• InChI: InChI=1S/C12H14O2/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: IDUKOSGEQABOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbaldehyde
• IUPAC Traditional name: 2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbaldehyde
• Synonyms: 2,2-Dimethylchromane-6-carboxaldehyde; 2,2-dimethylchromane-6-carbaldehyde; 2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbaldehyde; 2,2-dimethylchroman-6-carbaldehyde

Database IDs

• CAS Number: 61370-75-0
• MDL Number: MFCD00052286
• PubChem SID: 162069816
• PubChem CID: 1797751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7096858
• LogD (pH = 7.4): 2.7096858
• Log P: 2.7096858
• Molar Refractivity: 56.0728 cm^3
• Polarizability: 21.296785 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-114°C/2mm
• Hydrophobicity(logP): 3.361

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%; TECH
• Classification: Derivatives & analogs of Natural Compounds