1-(diethoxymethyl)-4-propylbenzene

• ChemBase ID: 147130
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: CCCc1ccc(cc1)C(OCC)OCC
• Canonical SMILES: CCOC(c1ccc(cc1)CCC)OCC
• InChI: InChI=1S/C14H22O2/c1-4-7-12-8-10-13(11-9-12)14(15-5-2)16-6-3/h8-11,14H,4-7H2,1-3H3
• InChIKey: FMARRBDLJSOXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethoxymethyl)-4-propylbenzene
• IUPAC Traditional name: 1-(diethoxymethyl)-4-propylbenzene
• Synonyms: 4-Propylbenzaldehyde diethyl acetal; 4-丙基苯甲醛二乙缩醛

Database IDs

• CAS Number: 89557-35-7
• MDL Number: MFCD00009661
• PubChem SID: 24853821; 162241321
• PubChem CID: 600913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2440996
• LogD (pH = 7.4): 4.2440996
• Log P: 4.2440996
• Molar Refractivity: 67.1466 cm^3
• Polarizability: 26.367617 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 0.936 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3CH2CH2C6H4CH(OC2H5)2

DETAILS

Sigma Aldrich - 230618

Packaging
5, 25 g in glass bottle