hexadec-1-yne

• ChemBase ID: 106691
• Molecular Formular: C16H30
• Molecular Mass: 222.4094
• Monoisotopic Mass: 222.23475096
• SMILES: CCCCCCCCCCCCCCC#C
• Canonical SMILES: CCCCCCCCCCCCCCC#C
• InChI: InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3
• InChIKey: UCIDYSLOTJMRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadec-1-yne
• IUPAC Traditional name: 1-hexadecyne
• Synonyms: 1-HEXADECYNE; n-Tetradecylacetylene; 1-Hexadecyne; 1-十六炔

Database IDs

• CAS Number: 629-74-3
• EC Number: 211-106-3
• MDL Number: MFCD00015084
• Beilstein Number: 1702804
• PubChem SID: 162087697
• PubChem CID: 12396

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.76967
• LogD (pH = 7.4): 6.76967
• Log P: 6.76967
• Molar Refractivity: 73.8798 cm^3
• Polarizability: 29.188053 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 13-16°C
• Boiling Point: 146-148°C/10mm
• Flash Point: >110°C(230°F)
• Density: 0.790
• Refractive Index: 1.4420

Safety Information

• TSCA Listed: 是

Product Information

• Purity: tech. 90%

DETAILS

MP Biomedicals - 05201009

MP Biomedicals Rare Chemical collection