octadecyl 2,2,2-trichloroacetate

• ChemBase ID: 130676
• Molecular Formular: C20H37Cl3O2
• Molecular Mass: 415.86558
• Monoisotopic Mass: 414.18591346
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C(Cl)(Cl)Cl
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C20H37Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19(24)20(21,22)23/h2-18H2,1H3
• InChIKey: SHVKFBUBFSLWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl 2,2,2-trichloroacetate
• IUPAC Traditional name: octadecyl 2,2,2-trichloroacetate
• Synonyms: C18; Trichloroacetic acid stearyl ester; Stearyl trichloroacetate; Trichloressigsäure-stearylester

Database IDs

• CAS Number: 35425-17-3
• MDL Number: MFCD00063323
• PubChem SID: 162224954; 24899921
• PubChem CID: 525008

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.222797
• LogD (pH = 7.4): 9.222797
• Log P: 9.222797
• Molar Refractivity: 111.215 cm^3
• Polarizability: 43.851868 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.03 g/mL at 25 °C(lit.)

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

Pharmacology Properties

• Gene Information: human ... CA1(759), CA2(760), F2(2147), PRSS1(5644)

Product Information

• Purity: ~95%

DETAILS

Sigma Aldrich - T0899

Application
For use as retention index standards in gas chromatography.