(5E)-hept-5-en-3-yn-1-ol

• ChemBase ID: 51819
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: C(#CCCO)/C=C/C
• Canonical SMILES: OCCC#C/C=C/C
• InChI: InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h2-3,8H,6-7H2,1H3/b3-2+
• InChIKey: LCORZGDNSGLGTG-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-hept-5-en-3-yn-1-ol
• IUPAC Traditional name: (5E)-hept-5-en-3-yn-1-ol
• Synonyms: (5E)-Hept-5-en-3-yn-1-ol

Database IDs

• CAS Number: 103197-98-4
• MDL Number: MFCD16710299
• PubChem SID: 162056582
• PubChem CID: 51072046

CALCULATED PROPERTIES

• Acid pKa: 16.022131
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.361813
• LogD (pH = 7.4): 1.361813
• Log P: 1.361813
• Molar Refractivity: 36.4159 cm^3
• Polarizability: 12.906627 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%