hept-6-en-3-yn-1-ol

• ChemBase ID: 142483
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: C=CCC#CCCO
• Canonical SMILES: OCCC#CCC=C
• InChI: InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h2,8H,1,3,6-7H2
• InChIKey: VULLDQGGFJMZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-6-en-3-yn-1-ol
• IUPAC Traditional name: hept-6-en-3-yn-1-ol
• Synonyms: 6-Hepten-3-yn-1-ol; 6-庚烯-3-炔-1-醇

Database IDs

• CAS Number: 123707-02-8
• MDL Number: MFCD15143651
• PubChem SID: 162236712
• PubChem CID: 14427813

CALCULATED PROPERTIES

• Acid pKa: 16.110466
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4197466
• LogD (pH = 7.4): 1.4197466
• Log P: 1.4197466
• Molar Refractivity: 35.3434 cm^3
• Polarizability: 12.906627 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.916 g/mL at 25 °C
• Refractive Index: n20/D 1.476

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H10O

DETAILS

Sigma Aldrich - 708771

Packaging
1 g in glass bottle