octane

• ChemBase ID: 2178
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CCCCCCCC
• Canonical SMILES: CCCCCCCC
• InChI: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
• InChIKey: TVMXDCGIABBOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octane
• IUPAC Traditional name: octane
• Synonyms: N-Octane; n-OCTANE, REAG; Octane; n-Octane; Octane; Octane Fraction; n-Octane; 正辛烷; 辛烷; 辛烷分馏物; 正辛烷

Database IDs

• CAS Number: 111-65-9
• EC Number: 203-892-1
• MDL Number: MFCD00009556
• Beilstein Number: 1696875
• Merck Index: 146749
• PubChem SID: 24886730; 24886733; 24884258; 24857891; 24865796; 46508950; 160965631; 24886731; 24867967
• PubChem CID: 356
• CHEBI ID: 17590
• CHEMBL: 134886
• Chemspider ID: 349
• DrugBank ID: DB02440
• Gmelin ID: 82412
• KEGG ID: C01387
• MeSH Name: octane
• Wikipedia Title: Octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.020275
• LogD (pH = 7.4): 4.020275
• Log P: 4.020275
• Molar Refractivity: 38.6102 cm^3
• Polarizability: 15.52291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.73
• LOG S: -4.53
• Solubility (Water): 3.37e-03 g/l

PROPERTIES

Physical Property

• Solubility: 0.00066 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 7 mg L^-1 (at 20 C°) in water; Soluble in ether, Slightly soluble in alcohol
• Apperance: Colorless liquid
• Melting Point: -56.7°C; -57 °C(lit.); -57.15 - -56.55°C (216 - 216.6 K); -57°C
• Boiling Point: 124-128 °C; 125.05 - 126.05°C (398.2 - 399.2 K); 125-126°C; 125-127 °C(lit.); 126°C
• Flash Point: 13 °C; 13.0 °C; 15°C(59°F); 55.4 °F
• Auto Ignition Point: 220.0 °C; 428 °F
• Density: 0.70 g/ml; 0.703; 0.703 g/mL at 25 °C(lit.); 703 mg mL^-1
• Refractive Index: 1.398; 1.3980; n20/D 1.397; n20/D 1.398; n20/D 1.398(lit.)
• Vapor Pressure: 1.47 kPa (at 20.0 °C); 11 mmHg ( 20 °C)
• Vapor Density: 3.9 (vs air)
• Partition Coefficient: 4.783
• Hydrophobicity(logP): 5.18 [MILLER,MM ET AL. (1985)]
• Henry Constant: 29 nmol Pa^-1 kg^-1
• Viscosity: 542 μPa s (at 20 °C)
• Odor: Gasoline-like
• Heat Capacity: 255.68 J K^-1 mol^-1
• Std enthalpy of combustion: -5.53–-5.33 MJ mol^-1
• Std enthalpy of formation: -252.1–-248.5 kJ mol^-1
• Std molar entropy: 361.20 J K^-1 mol^-1

Safety Information

• RTECS: RG8400000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1262; UN1262
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-50/53-65-67; R:11-38-50/53-65-67; R11, R38, R50/53, R65, R67
• Safety Statements: 9-16-29-33-60-61-62; S:9-16-29-33-60-61; S2, S16, S29, S33
• TSCA Listed: 是
• EU Index: 601-009-00-8
• GHS Pictograms: GHS environment; GHS exclamation mark; GHS flame; GHS health hazard; GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: DANGER; Danger
• Explode Limits: 0.96–6.5%; 6.5 %
• GHS Hazard statements: 225, 304, 315, 336, 410; H225-H304-H315-H336-H410; H225-H304-H400-H410-H315-H336
• GHS Precautionary statements: 210, 261, 273, 301+310, 331; P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1262 3/PG 2

Product Information

• Purity: ≥95.0% (GC); ≥99%; ≥99% (CP); ≥99.0% (GC); ≥99.7% (GC); ≥99.999% metals basis; 98%; 98+%
• Grade: analytical standard; anhydrous; electronic grade; puriss. p.a.; purum; reagent grade
• Packaging: ampule of 1000 mg
• Evaporation Residue: <0.0003%; ≤0.002%
• Impurities: <0.002% water; <0.005% water(100 mL pkg); ≤0.02% water; olefins, none detected
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)6CH3

DETAILS

MP Biomedicals - 05216446

MP Biomedicals Rare Chemical collection

DrugBank - DB02440

Drug information: experimental

Sigma Aldrich - 657042

Packaging
100 mL in glass bottle

Sigma Aldrich - 296988

Other Notes
Pure-Pac® II containers require the Micromatic MacroValve coupler for dispensing solvents, Z560723.
Packaging
1, 2, 4×2 L in Sure/Seal™
View returnable container options.
100 mL in Sure/Seal™
20 L in Pure-Pac™ 2
Legal Information
Pure-Pac is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 412236

Packaging
1 L in glass bottle
100, 500 mL in glass bottle