4-(decyloxy)benzoic acid

• ChemBase ID: 150637
• Molecular Formular: C17H26O3
• Molecular Mass: 278.38654
• Monoisotopic Mass: 278.18819469
• SMILES: CCCCCCCCCCOc1ccc(cc1)C(=O)O
• Canonical SMILES: CCCCCCCCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)
• InChIKey: NZNICZRIRMGOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(decyloxy)benzoic acid
• IUPAC Traditional name: benzoic acid, 4-(decyloxy)-
• Synonyms: 4-(Decyloxy)benzoic acid; 4-n-Decyloxybenzoic acid; 4-(Decyloxy)benzoic acid; 4-(癸氧基)苯甲酸; 4-正癸氧基苯甲酸

Database IDs

• CAS Number: 5519-23-3
• MDL Number: MFCD00020360
• Beilstein Number: 2113730
• PubChem SID: 162244798; 24862363
• PubChem CID: 138527

CALCULATED PROPERTIES

• Acid pKa: 4.3624945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2981772
• LogD (pH = 7.4): 2.5478406
• Log P: 5.4644685
• Molar Refractivity: 81.257 cm^3
• Polarizability: 31.740978 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 94-143 °C(lit.); 97°C(S)
• Transition Temperature: nematic phase to isotropic phase 117-143 °C; smectic phase to nematic phase 94-117 °C

Safety Information

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

Product Information

• Purity: 96%; 98%
• Linear Formula: CH3(CH2)9OC6H4CO2H

DETAILS

Sigma Aldrich - 363812

Packaging
5 g in glass bottle