hept-3-yn-1-ol

• ChemBase ID: 89884
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: OCCC#CCCC
• Canonical SMILES: CCCC#CCCO
• InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-3,6-7H2,1H3
• InChIKey: PSWHODJVUOXHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-3-yn-1-ol
• IUPAC Traditional name: hept-3-yn-1-ol
• Synonyms: 3-Heptyn-1-ol; 3-Heptyn-1-ol; 3-庚炔-1-醇

Database IDs

• CAS Number: 14916-79-1
• EC Number: 238-985-6
• MDL Number: MFCD00039551
• Beilstein Number: 1737178
• PubChem SID: 162076739; 24882355
• PubChem CID: 84693

CALCULATED PROPERTIES

• Acid pKa: 16.126438
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7237346
• LogD (pH = 7.4): 1.7237346
• Log P: 1.7237346
• Molar Refractivity: 35.2993 cm^3
• Polarizability: 13.144973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82 °C/15 mmHg; 80-82°C/15mm; 80-82°C/15mm
• Flash Point: 165.2 °F; 74 °C; 74°C(165°F)
• Density: 0.882; 0.920 g/mL at 25 °C
• Refractive Index: 1.4555; n20/D 1.456

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H12O

DETAILS

MP Biomedicals - 05213577

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 630845

Packaging
5, 25 g in glass bottle