4-(cyclopropylmethoxy)-3-ethylbenzaldehyde

• ChemBase ID: 50112
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c1(c(OCC2CC2)ccc(c1)C=O)CC
• Canonical SMILES: CCc1cc(C=O)ccc1OCC1CC1
• InChI: InChI=1S/C13H16O2/c1-2-12-7-11(8-14)5-6-13(12)15-9-10-3-4-10/h5-8,10H,2-4,9H2,1H3
• InChIKey: FZEKMQLSZVRVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethoxy)-3-ethylbenzaldehyde
• IUPAC Traditional name: 4-(cyclopropylmethoxy)-3-ethylbenzaldehyde
• Synonyms: 4-(Cyclopropylmethoxy)-3-ethylbenzaldehyde

Database IDs

• MDL Number: MFCD06246751
• PubChem SID: 162054875
• PubChem CID: 53409930

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.2666442
• LogD (pH = 7.4): 3.2666442
• Log P: 3.2666442
• Molar Refractivity: 60.6894 cm^3
• Polarizability: 23.140331 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false