undec-9-yn-1-ol

• ChemBase ID: 140772
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: CC#CCCCCCCCCO
• Canonical SMILES: OCCCCCCCCC#CC
• InChI: InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,4-11H2,1H3
• InChIKey: YSDWKSIWEWYTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undec-9-yn-1-ol
• IUPAC Traditional name: undec-9-yn-1-ol
• Synonyms: 9-Undecyn-1-ol; 9-十一炔-1-醇

Database IDs

• CAS Number: 177961-61-4
• MDL Number: MFCD04116376
• PubChem SID: 162235012
• PubChem CID: 534854

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5020092
• LogD (pH = 7.4): 3.5020092
• Log P: 3.5020092
• Molar Refractivity: 53.7033 cm^3
• Polarizability: 20.524656 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-93 °C/0.03 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 0.866 g/mL at 25 °C
• Refractive Index: n20/D 1.466

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C11H20O

DETAILS

Sigma Aldrich - 668338

Packaging
1 g in glass bottle