heptadecane

• ChemBase ID: 106832
• Molecular Formular: C17H36
• Molecular Mass: 240.46774
• Monoisotopic Mass: 240.28170115
• SMILES: CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
• InChIKey: NDJKXXJCMXVBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecane
• IUPAC Traditional name: heptadecane
• Synonyms: n-Heptadecane; Heptadecane; n-HEPTADECANE; n-Heptadecane; Heptadecane; 正十七烷; 十七烷

Database IDs

• CAS Number: 629-78-7
• EC Number: 211-108-4
• MDL Number: MFCD00009002
• Beilstein Number: 1738898
• PubChem SID: 24847861; 24873845; 162093024; 24867953
• PubChem CID: 12398
• CHEBI ID: 16148
• Chemspider ID: 11892
• KEGG ID: C01816
• MeSH Name: heptadecane
• Wikipedia Title: Heptadecane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.021393
• LogD (pH = 7.4): 8.021393
• Log P: 8.021393
• Molar Refractivity: 80.0192 cm^3
• Polarizability: 32.1456 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colorless liquid; Crystalline
• Melting Point: 20-22 °C(lit.); 21.05 - 22.85°C (294.2 - 296 K); 21-23 °C; 22°C
• Boiling Point: 301.85°C (575.0K); 302 °C(lit.); 302°C
• Flash Point: 149 °C; 300 °F; 300.2 °F
• Density: 0.777 g/mL at 25 °C(lit.); 0.7783; 777 mg mL^-3
• Refractive Index: 1.436; 1.4369; n20/D 1.436(lit.)
• Vapor Pressure: 1 mmHg ( 115 °C); 100 Pa (at 115 °C)
• Vapor Density: 8.3 (vs air)
• Henry Constant: 180 nmol Pa^-1 kg^-1
• Odor: Odorless
• Heat Capacity: 534.34 J K^-1 mol^-1
• Std enthalpy of combustion: -11.3534–-11.3490 MJ mol^-1
• Std enthalpy of formation: -481.9–-477.1 kJ mol^-1
• Std molar entropy: 652.24 J K^-1 mol^-1

Safety Information

• RTECS: MI3550000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 38; 65; R65
• Safety Statements: 62
• TSCA Listed: 是
• GHS Pictograms: GHS health hazard; GHS07; GHS08
• GHS Signal Word: DANGER; Danger
• GHS Hazard statements: 304; H304; H315
• GHS Precautionary statements: 301+310, 331; P280-P264-P302+P352-P321-P362-P332+P313; P301 + P310-P331
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves

Product Information

• Purity: ~99%; ≥98.0% (GC); ≥99.5% (GC); 99%; 99.5%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)15CH3

DETAILS

MP Biomedicals - 05201592

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 128503

Packaging
25, 100 g in glass bottle