3,8-dimethyl-5-(propan-2-yl)azulene-1-carbaldehyde

• ChemBase ID: 86179
• Molecular Formular: C16H18O
• Molecular Mass: 226.31352
• Monoisotopic Mass: 226.1357652
• SMILES: O=Cc1cc(c2c1c(ccc(c2)C(C)C)C)C
• Canonical SMILES: O=Cc1cc(c2c1c(C)ccc(c2)C(C)C)C
• InChI: InChI=1S/C16H18O/c1-10(2)13-6-5-11(3)16-14(9-17)7-12(4)15(16)8-13/h5-10H,1-4H3
• InChIKey: CDVRGGMPPUFSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dimethyl-5-(propan-2-yl)azulene-1-carbaldehyde
• IUPAC Traditional name: 5-isopropyl-3,8-dimethylazulene-1-carbaldehyde
• Synonyms: 3,8-Dimethyl-5-(prop-2-yl)azulene-1-carboxaldehyde; 1,4-Dimethyl-3-formyl-7-isopropylazulene; Guiazulene-1-carboxaldehyde; 3,8-Dimethyl-5-isopropylazulene-1-carboxaldehyde; 5-isopropyl-3,8-dimethylazulene-1-carbaldehyde

Database IDs

• CAS Number: 3331-47-3
• MDL Number: MFCD00275723
• PubChem SID: 162073295
• PubChem CID: 639851

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.947077
• LogD (pH = 7.4): 4.947077
• Log P: 4.947077
• Molar Refractivity: 73.3654 cm^3
• Polarizability: 28.811052 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-86°C
• Hydrophobicity(logP): 5.094

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon

Product Information

• Purity: 95%