hexadecane

• ChemBase ID: 105947
• Molecular Formular: C16H34
• Molecular Mass: 226.44116
• Monoisotopic Mass: 226.26605109
• SMILES: CCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
• InChIKey: DCAYPVUWAIABOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecane
• IUPAC Traditional name: cetane
• Synonyms: CETANE; n-Hexadecane; Hexadecane; Hexadecane; Cetane; n-HEXADECANE; n-Cetane; HEXADECANE, CERTIFIED GRADE; 正十六烷; 鲸蜡烷; 十六烷

Database IDs

• CAS Number: 544-76-3
• EC Number: 208-878-9
• MDL Number: MFCD00008998
• Beilstein Number: 1736592
• PubChem SID: 24867956; 162092697; 24874250; 24895758; 24857851
• PubChem CID: 11006
• CHEBI ID: 45296
• CHEMBL: 134994
• Chemspider ID: 10540
• Gmelin ID: 103739
• MeSH Name: n-hexadecane
• Wikipedia Title: Hexadecane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.5768247
• LogD (pH = 7.4): 7.5768247
• Log P: 7.5768247
• Molar Refractivity: 75.4182 cm^3
• Polarizability: 30.298597 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in ethanol
• Apperance: Colourless liquid; Liquid
• Melting Point: 16.85 - 18.85°C (290 - 292 K); 17.7°C; 18 °C(lit.); 18°C
• Boiling Point: 270.85 - 290.85°C (544 - 564 K); 287 °C(lit.); 287°C; 287°C
• Flash Point: 135 °C; 135°C; 135°C(275°F); 275 °F
• Auto Ignition Point: 202 °C; 395 °F
• Density: 0.77 g/ml; 0.773 g/mL at 25 °C(lit.); 0.7733; 773 mg mL^-1
• Refractive Index: 1.434; 1.4345; n20/D 1.434(lit.); n20/D 1.435
• Vapor Pressure: 1 mm Hg at 105.3 °C; 1 mmHg ( 105.3 °C); 100 Pa (at 105.3 °C)
• Vapor Density: 7.8 (vs air)
• Partition Coefficient: 8.859
• Henry Constant: 43 nmol Pa^-1 kg^-1
• Odor: Gasoline-like to odorless
• Heat Capacity: 499.72 J K^-1 mol^-1
• Std enthalpy of combustion: -10.7009–-10.6973 MJ mol^-1
• Std enthalpy of formation: -458.3–-454.3 kJ mol^-1
• Std molar entropy: 586.18 J K^-1 mol^-1
• Transition Temperature: solidification point 17.5-18.5 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: ML9200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38; 38; R:18-36/37/38; R:36/37/38; r38
• Safety Statements: 26-37; S:20-25-26-37/39; S:25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS exclamation mark; GHS07
• GHS Signal Word: WARNING; Warning
• GHS Hazard statements: 315; H315; H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.8% (GC); 95%; 99%; 99.5+%
• Grade: analytical standard; anhydrous; purum; ReagentPlus®
• Packaging: ampule of 1000 mg
• Impurities: <0.003% water; <0.005% water(100 mL pkg); olefins, none detected
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)14CH3

DETAILS

MP Biomedicals - 05209841

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02195218

(Cetane) Purity: 99% 1 ml = approx. 0.77 g<~>

Sigma Aldrich - H6703

Packaging
1 L in glass bottle
100, 500, 6×500 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 296317

Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™