octadec-1-yne

• ChemBase ID: 112817
• Molecular Formular: C18H34
• Molecular Mass: 250.46256
• Monoisotopic Mass: 250.26605109
• SMILES: CCCCCCCCCCCCCCCCC#C
• Canonical SMILES: CCCCCCCCCCCCCCCCC#C
• InChI: InChI=1S/C18H34/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1H,4-18H2,2H3
• InChIKey: IYDNQWWOZQLMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadec-1-yne
• IUPAC Traditional name: octadec-1-yne
• Synonyms: 1-OCTADECYNE

Database IDs

• CAS Number: 629-89-0
• PubChem SID: 162097959
• PubChem CID: 69425

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.6588073
• LogD (pH = 7.4): 7.6588073
• Log P: 7.6588073
• Molar Refractivity: 83.0818 cm^3
• Polarizability: 32.88213 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 22°C
• Boiling Point: 313°C
• Density: 0.803 g/ml

DETAILS

MP Biomedicals - 05226033

MP Biomedicals Rare Chemical collection