3-(3,4-dimethoxyphenyl)propan-1-ol

• ChemBase ID: 149349
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: COc1ccc(cc1OC)CCCO
• Canonical SMILES: OCCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H16O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8,12H,3-4,7H2,1-2H3
• InChIKey: ZISWRXJZUKDIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)propan-1-ol
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)propan-1-ol
• Synonyms: 3-(3,4-Dimethoxyphenyl)-1-propanol; 3-(3,4-二甲氧基苯基)-1-丙醇

Database IDs

• CAS Number: 3929-47-3
• EC Number: 223-499-9
• MDL Number: MFCD00002951
• PubChem SID: 24851842; 162243516
• PubChem CID: 77528

CALCULATED PROPERTIES

• Acid pKa: 15.963384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6237833
• LogD (pH = 7.4): 1.6237833
• Log P: 1.6237833
• Molar Refractivity: 55.1563 cm^3
• Polarizability: 21.43083 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-144 °C/0.5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.081 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.54(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: (CH3O)2C6H3(CH2)3OH

DETAILS

Sigma Aldrich - 197688

Packaging
1, 5 g in glass bottle