heptacosane

• ChemBase ID: 152097
• Molecular Formular: C27H56
• Molecular Mass: 380.73354
• Monoisotopic Mass: 380.43820179
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
• InChIKey: BJQWYEJQWHSSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptacosane
• IUPAC Traditional name: heptacosane
• Synonyms: n-Heptacosane; Heptacosane; 正二十七烷

Database IDs

• CAS Number: 593-49-7
• EC Number: 209-792-4
• MDL Number: MFCD00009862
• Beilstein Number: 1706242
• PubChem SID: 162246242; 24873835; 24873834
• PubChem CID: 11636

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.46708
• LogD (pH = 7.4): 12.46708
• Log P: 12.46708
• Molar Refractivity: 126.0292 cm^3
• Polarizability: 50.615788 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 57-60°C; 58-60 °C; 58-60 °C(lit.); 61-63 °C
• Boiling Point: 270 °C/15 mmHg(lit.); 270°C/15mm
• Flash Point: 120 °C; 120°C(248°F); 248 °F

Safety Information

• RTECS: 209-792-4
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)25CH3

DETAILS

Sigma Aldrich - 51560

Packaging
1 g in glass bottle