3,5-dimethylbenzaldehyde

• ChemBase ID: 70140
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: C(=O)c1cc(cc(c1)C)C
• Canonical SMILES: O=Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C9H10O/c1-7-3-8(2)5-9(4-7)6-10/h3-6H,1-2H3
• InChIKey: NBEFMISJJNGCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylbenzaldehyde
• IUPAC Traditional name: 3,5-dimethylbenzaldehyde
• Synonyms: 3,5-Dimethylbenzaldehyde; 3,5-Dimethylbenzaldehyde; 3,5-二甲基苯甲醛

Database IDs

• CAS Number: 5779-95-3
• EC Number: 000-000-0
• MDL Number: MFCD00082777
• Beilstein Number: 2038840
• PubChem SID: 24873997; 162035865
• PubChem CID: 34225

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.712591
• LogD (pH = 7.4): 2.712591
• Log P: 2.712591
• Molar Refractivity: 42.7244 cm^3
• Polarizability: 15.760478 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8-10°C
• Boiling Point: 220-222°C; 232 °C(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 0.998 g/mL at 25 °C(lit.)
• Refractive Index: 1.5375; n20/D 1.538(lit.)
• Hydrophobicity(logP): 2.493

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 98+%
• Linear Formula: (CH3)2C6H3CHO

DETAILS

Sigma Aldrich - 518050

Packaging
5 g in glass bottle