4-(butoxymethyl)-2-methoxyphenol

• ChemBase ID: 145839
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: CCCCOCc1ccc(c(c1)OC)O
• Canonical SMILES: CCCCOCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3
• InChIKey: VLDFMKOUUQYFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butoxymethyl)-2-methoxyphenol
• IUPAC Traditional name: 4-(butoxymethyl)-2-methoxyphenol
• Synonyms: Vanillyl butyl ether; 4-(Butoxymethyl)-2-methoxyphenol; 香草醇丁醚

Database IDs

• CAS Number: 82654-98-6
• MDL Number: MFCD00238529
• PubChem SID: 162240041; 24901883
• PubChem CID: 5084146
• FEMA ID: 3796
• Flavis Number: 4.093

CALCULATED PROPERTIES

• Acid pKa: 9.914897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7116685
• LogD (pH = 7.4): 2.7103686
• Log P: 2.711685
• Molar Refractivity: 59.9428 cm^3
• Polarizability: 23.343357 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 241 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.057 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.516(lit.)

Safety Information

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

Product Information

• Purity: ≥96%; 95+%
• Linear Formula: 4-(HO)C6H3-3-(OCH3)CH2O(CH2)3CH3

DETAILS

Sigma Aldrich - W379603

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum