8-(3-octyloxiran-2-yl)octanoic acid

• ChemBase ID: 131095
• Molecular Formular: C18H34O3
• Molecular Mass: 298.46076
• Monoisotopic Mass: 298.25079495
• SMILES: CCCCCCCCC1C(O1)CCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCC1OC1CCCCCCCC(=O)O
• InChI: InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)
• InChIKey: IMYZYCNQZDBZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-octyloxiran-2-yl)octanoic acid
• IUPAC Traditional name: 9R,10S-epoxy-stearic acid
• Synonyms: trans-9,10-Epoxyoctadecanoic acid; trans-9,10-Epoxystearic acid

Database IDs

• CAS Number: 2443-39-2
• EC Number: 219-477-3
• MDL Number: MFCD00133868
• PubChem SID: 24894580; 162225373
• PubChem CID: 15868

CALCULATED PROPERTIES

• Acid pKa: 4.6153255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.908872
• LogD (pH = 7.4): 3.1322865
• Log P: 5.8458014
• Molar Refractivity: 85.8065 cm^3
• Polarizability: 34.353413 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: RG1300000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99% (capillary GC)

DETAILS

Sigma Aldrich - E4765

包装
Sealed ampule