heptadecylbenzene

• ChemBase ID: 52541
• Molecular Formular: C23H40
• Molecular Mass: 316.5637
• Monoisotopic Mass: 316.31300128
• SMILES: C(CCCCCCCCCCCCCCCC)c1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C23H40/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22-23/h16,18-19,21-22H,2-15,17,20H2,1H3
• InChIKey: ZMPPFNHWXMJARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecylbenzene
• IUPAC Traditional name: benzene, heptadecyl-
• Synonyms: 1-Phenylheptadecane; Heptadecylbenzene; 1-Phenylheptadecane; 正十七烷基苯; 十七烷基苯

Database IDs

• CAS Number: 14752-75-1
• EC Number: 238-812-4
• MDL Number: MFCD00039873
• Beilstein Number: 2267128
• PubChem SID: 162057304; 24873580
• PubChem CID: 84623

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.599766
• LogD (pH = 7.4): 9.599766
• Log P: 9.599766
• Molar Refractivity: 104.7152 cm^3
• Polarizability: 41.710842 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 397 °C(lit.)
• Density: 0.855 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.480

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C23H40

DETAILS

Sigma Aldrich - 51670

Packaging
5 mL in glass bottle