2-methyl-3-[4-(propan-2-yl)phenyl]propanal

• ChemBase ID: 147149
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: CC(C)c1ccc(cc1)CC(C)C=O
• Canonical SMILES: O=CC(Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3
• InChIKey: ZFNVDHOSLNRHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[4-(propan-2-yl)phenyl]propanal
• IUPAC Traditional name: cyclamen aldehyde
• Synonyms: 2-Methyl-3-(p-isopropylphenyl)propionaldehyde; 2-甲基-3-(对异丙苯基)丙醛

Database IDs

• CAS Number: 103-95-7
• EC Number: 203-161-7
• MDL Number: MFCD00024160
• PubChem SID: 162241340; 24901301
• PubChem CID: 517827
• FEMA ID: 2743
• Council of Europe Number: 133
• Flavis Number: 5.045

CALCULATED PROPERTIES

• Acid pKa: 15.818165
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.684942
• LogD (pH = 7.4): 3.684942
• Log P: 3.684942
• Molar Refractivity: 59.8065 cm^3
• Polarizability: 23.243095 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 270 °C(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 0.95 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.505(lit.)
• Organoleptic: vegetable; floral

Safety Information

• RTECS: MW4900000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90%
• Grade: Halal; Kosher
• Linear Formula: (CH3)2CHC6H4CH2CH(CH3)CHO

DETAILS

Sigma Aldrich - W274305

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum