5-[4-(hydroxymethyl)-3-methoxyphenoxy]pentanoic acid

• ChemBase ID: 134490
• Molecular Formular: C13H18O5
• Molecular Mass: 254.27902
• Monoisotopic Mass: 254.11542368
• SMILES: COc1cc(ccc1CO)OCCCCC(=O)O
• Canonical SMILES: COc1cc(OCCCCC(=O)O)ccc1CO
• InChI: InChI=1S/C13H18O5/c1-17-12-8-11(6-5-10(12)9-14)18-7-3-2-4-13(15)16/h5-6,8,14H,2-4,7,9H2,1H3,(H,15,16)
• InChIKey: RHWJMSPTWIEGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(hydroxymethyl)-3-methoxyphenoxy]pentanoic acid
• IUPAC Traditional name: 5-[4-(hydroxymethyl)-3-methoxyphenoxy]pentanoic acid
• Synonyms: HMPV; 5-(4-Hydroxymethyl-3-methoxyphenoxy)valeric acid; 5-(4-羟甲基-3-甲氧基苯氧基)戊酸

Database IDs

• CAS Number: 213024-57-8
• MDL Number: MFCD00800290
• PubChem SID: 24879186; 162228766
• PubChem CID: 4444603

CALCULATED PROPERTIES

• Acid pKa: 3.8378718
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32684746
• LogD (pH = 7.4): -1.9058006
• Log P: 1.3387794
• Molar Refractivity: 65.9403 cm^3
• Polarizability: 25.744884 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92 °C

Safety Information

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

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C13H18O5