4-(pentyloxy)benzoic acid

• ChemBase ID: 25756
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(c1ccc(cc1)OCCCCC)O
• Canonical SMILES: CCCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H16O3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3,(H,13,14)
• InChIKey: OZPPUPJQRJYTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentyloxy)benzoic acid
• IUPAC Traditional name: 4-(pentyloxy)benzoic acid
• Synonyms: 4-n-Amyloxybenzoic acid; 4-n-Pentyloxybenzoic acid; 4-(Pentyloxy)benzoic acid; 4-正戊氧基苯甲酸

Database IDs

• CAS Number: 15872-41-0
• MDL Number: MFCD00013990
• Beilstein Number: 1951836
• PubChem SID: 160989063
• PubChem CID: 85153

CALCULATED PROPERTIES

• Acid pKa: 4.3624945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.075334
• LogD (pH = 7.4): 0.3249973
• Log P: 3.241625
• Molar Refractivity: 58.252 cm^3
• Polarizability: 22.535824 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123°C(N)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%