hexadec-9-yn-1-ol

• ChemBase ID: 295730
• Molecular Formular: C16H30O
• Molecular Mass: 238.4088
• Monoisotopic Mass: 238.22966558
• SMILES: CCCCCCC#CCCCCCCCCO
• Canonical SMILES: CCCCCCC#CCCCCCCCCO
• InChI: InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-6,9-16H2,1H3
• InChIKey: BBJUQSUKHMQMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadec-9-yn-1-ol
• IUPAC Traditional name: hexadec-9-yn-1-ol
• Synonyms: 9-Hexadecyn-1-ol; 9-十六炔-1-醇

Database IDs

• CAS Number: 88109-73-3
• MDL Number: MFCD00078285
• PubChem SID: 180681261
• PubChem CID: 145155

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7248526
• LogD (pH = 7.4): 5.7248526
• Log P: 5.7248526
• Molar Refractivity: 76.7083 cm^3
• Polarizability: 29.754961 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%