2,3,4,5,6-pentamethylbenzaldehyde

• ChemBase ID: 138700
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: Cc1c(c(c(c(c1C)C)C=O)C)C
• Canonical SMILES: O=Cc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C12H16O/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h6H,1-5H3
• InChIKey: RWOZGGOKRKSHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6-pentamethylbenzaldehyde
• IUPAC Traditional name: 2,3,4,5,6-pentamethylbenzaldehyde
• Synonyms: Pentamethylbenzaldehyde; 五甲基苯甲醛

Database IDs

• CAS Number: 17432-38-1
• MDL Number: MFCD00015560
• Beilstein Number: 1939311
• PubChem SID: 24868226; 24887057; 162232951
• PubChem CID: 263712

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2528553
• LogD (pH = 7.4): 4.2528553
• Log P: 4.2528553
• Molar Refractivity: 57.848 cm^3
• Polarizability: 21.05945 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-152 °C(lit.); 148-153 °C
• Boiling Point: 144 °C/6 mmHg(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; 96%
• Linear Formula: C6(CH3)5CHO

DETAILS

Sigma Aldrich - 76817

Packaging
5 g in poly bottle