octadecane

• ChemBase ID: 110925
• Molecular Formular: C18H38
• Molecular Mass: 254.49432
• Monoisotopic Mass: 254.29735122
• SMILES: CCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
• InChIKey: RZJRJXONCZWCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecane
• IUPAC Traditional name: octadecane
• Synonyms: n-Octadecane; n-Octadecane, tech.; n-OCTADECANE; Octadecane; 正十八烷; 正十八烷, tech.; 十八烷

Database IDs

• CAS Number: 593-45-3
• EC Number: 209-790-3
• MDL Number: MFCD00009007
• Beilstein Number: 1740138
• PubChem SID: 162096026; 24867966; 24898037; 24886704
• PubChem CID: 11635

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.465961
• LogD (pH = 7.4): 8.465961
• Log P: 8.465961
• Molar Refractivity: 84.6202 cm^3
• Polarizability: 33.992607 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline mass/melt
• Melting Point: 26-29 °C; 26-29 °C(lit.); 27-29 °C; 28°C; 28°C; 28-30 °C
• Boiling Point: 317 °C(lit.); 317°C; 317°C
• Flash Point: 166 °C; 166°C(330°F); 330.8 °F
• Auto Ignition Point: 455 °F
• Density: 0.777 g/ml; 0.777 g/mL at 25 °C(lit.); 0.782
• Refractive Index: 1.4390
• Vapor Pressure: 1 mmHg ( 119 °C)
• Vapor Density: 8.8 (vs air)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; ≥97.0% (GC); ≥98.5% (GC); ≥99.0% (GC); 90%; 97%; 99%; 99.5+%
• Grade: analytical standard; puriss.; purum
• Packaging: ampule of 1000 mg
• Impurities: olefins, none detected
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)16CH3

DETAILS

MP Biomedicals - 05217016

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O652

Packaging
25, 100, 500 g in glass bottle