4-(cyclopropylmethoxy)-3,5-dimethylbenzaldehyde

• ChemBase ID: 50108
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c1(c(cc(cc1C)C=O)C)OCC1CC1
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)OCC1CC1
• InChI: InChI=1S/C13H16O2/c1-9-5-12(7-14)6-10(2)13(9)15-8-11-3-4-11/h5-7,11H,3-4,8H2,1-2H3
• InChIKey: KXULMKBTRGMRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethoxy)-3,5-dimethylbenzaldehyde
• IUPAC Traditional name: 4-(cyclopropylmethoxy)-3,5-dimethylbenzaldehyde
• Synonyms: 4-(Cyclopropylmethoxy)-3,5-dimethylbenzaldehyde

Database IDs

• MDL Number: MFCD06246742
• PubChem SID: 162054871
• PubChem CID: 43560400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.335497
• LogD (pH = 7.4): 3.335497
• Log P: 3.335497
• Molar Refractivity: 61.1296 cm^3
• Polarizability: 23.064316 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false