4-heptadecyl-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 158473
• Molecular Formular: C26H40O3
• Molecular Mass: 400.594
• Monoisotopic Mass: 400.29774514
• SMILES: CCCCCCCCCCCCCCCCCc1cc(=O)oc2c1ccc(c2)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C26H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26(28)29-25-21-23(27)18-19-24(22)25/h18-21,27H,2-17H2,1H3
• InChIKey: WYDKAGRKLLDCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-heptadecyl-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-heptadecyl-7-hydroxychromen-2-one
• Synonyms: 4-Heptadecyl-7-hydroxycoumarin; 4-Heptadecylumbelliferone

Database IDs

• CAS Number: 26038-83-5
• MDL Number: MFCD00233620
• Beilstein Number: 1263899
• PubChem SID: 162252609
• PubChem CID: 5491931

CALCULATED PROPERTIES

• Acid pKa: 7.789969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.8900795
• LogD (pH = 7.4): 8.74498
• Log P: 8.892287
• Molar Refractivity: 121.4275 cm^3
• Polarizability: 47.631287 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble
• Melting Point: 95 °C(lit.)
• Fluorescence: λex 367 nm; λem 450 nm in 0.1 M Tris pH 9.0

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C26H40O3

DETAILS

Sigma Aldrich - 51686

Other Notes
Lipoid pH indicator1