10-hydroxydecyl butanoate

• ChemBase ID: 158385
• Molecular Formular: C14H28O3
• Molecular Mass: 244.37032
• Monoisotopic Mass: 244.20384476
• SMILES: CCCC(=O)OCCCCCCCCCCO
• Canonical SMILES: OCCCCCCCCCCOC(=O)CCC
• InChI: InChI=1S/C14H28O3/c1-2-11-14(16)17-13-10-8-6-4-3-5-7-9-12-15/h15H,2-13H2,1H3
• InChIKey: KKIBZIXNDVWPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-hydroxydecyl butanoate
• IUPAC Traditional name: 10-hydroxydecyl butanoate
• Synonyms: ETH 264; 10-Hydroxydecyl butyrate; 丁酸10-羟基癸酯

Database IDs

• CAS Number: 80054-63-3
• MDL Number: MFCD00210027
• Beilstein Number: 2252705
• PubChem SID: 24851599; 162252521
• PubChem CID: 4147679

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6222851
• LogD (pH = 7.4): 3.6222851
• Log P: 3.6222851
• Molar Refractivity: 70.049 cm^3
• Polarizability: 27.897552 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.932 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.448

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (GC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C14H28O3

DETAILS

Sigma Aldrich - 19355

General description
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Other Notes
Plasticizer suitable for polymer membrane matrices, e.g. cadmium selective electrodes1; Plasticizer in a bicarbonate-sensitive liquid membrane electrode2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH