3-(4-methoxyphenoxy)propan-1-ol

• ChemBase ID: 152903
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: COc1ccc(cc1)OCCCO
• Canonical SMILES: OCCCOc1ccc(cc1)OC
• InChI: InChI=1S/C10H14O3/c1-12-9-3-5-10(6-4-9)13-8-2-7-11/h3-6,11H,2,7-8H2,1H3
• InChIKey: WMPCMSDCGYUKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)propan-1-ol
• IUPAC Traditional name: 3-(4-methoxyphenoxy)propan-1-ol
• Synonyms: 3-(4-Methoxyphenoxy)-1-propanol; 3-(4-Methoxyphenoxy)propanol; 3-(4-甲氧基苯氧基)-1-丙醇; 3-(4-甲氧基苯氧基)丙醇

Database IDs

• CAS Number: 118943-21-8
• MDL Number: MFCD04974084
• PubChem SID: 24880803; 162247046
• PubChem CID: 302962

CALCULATED PROPERTIES

• Acid pKa: 15.898743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.027761
• LogD (pH = 7.4): 1.027761
• Log P: 1.027761
• Molar Refractivity: 50.1421 cm^3
• Polarizability: 19.66698 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H14O3

DETAILS

Sigma Aldrich - 575429

Packaging
1 g in glass bottle