2-(cyclopropylmethoxy)-5-methylbenzaldehyde

• ChemBase ID: 50138
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1(c(OCC2CC2)ccc(c1)C)C=O
• Canonical SMILES: O=Cc1cc(C)ccc1OCC1CC1
• InChI: InChI=1S/C12H14O2/c1-9-2-5-12(11(6-9)7-13)14-8-10-3-4-10/h2,5-7,10H,3-4,8H2,1H3
• InChIKey: MEXVVIPGAWDGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethoxy)-5-methylbenzaldehyde
• IUPAC Traditional name: 2-(cyclopropylmethoxy)-5-methylbenzaldehyde
• Synonyms: 2-(Cyclopropylmethoxy)-5-methylbenzaldehyde

Database IDs

• MDL Number: MFCD06246774
• PubChem SID: 162054901
• PubChem CID: 53408789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8220756
• LogD (pH = 7.4): 2.8220756
• Log P: 2.8220756
• Molar Refractivity: 56.0884 cm^3
• Polarizability: 21.299234 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