hept-4-yn-2-ol

• ChemBase ID: 112834
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CCC#CCC(C)O
• Canonical SMILES: CCC#CCC(O)C
• InChI: InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h7-8H,3,6H2,1-2H3
• InChIKey: CXVIEBMEWKSONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-4-yn-2-ol
• IUPAC Traditional name: hept-4-yn-2-ol
• Synonyms: 4-HEPTYN-2-OL; Methyl 2-pentynyl carbinol; 4-Heptyn-2-ol; 4-庚炔-2-醇

Database IDs

• CAS Number: 19781-81-8
• EC Number: 243-309-8
• MDL Number: MFCD00041588
• Beilstein Number: 2232633
• PubChem SID: 162097569
• PubChem CID: 89225

CALCULATED PROPERTIES

• Acid pKa: 16.970747
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6957409
• LogD (pH = 7.4): 1.6957409
• Log P: 1.6957409
• Molar Refractivity: 35.1171 cm^3
• Polarizability: 13.144973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-68°C/14mm
• Flash Point: 62°C(143°F)
• Density: 0.880
• Refractive Index: 1.4515

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05226056

MP Biomedicals Rare Chemical collection