hept-2-yn-1-ol

• ChemBase ID: 110319
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CCCCC#CCO
• Canonical SMILES: CCCCC#CCO
• InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3
• InChIKey: OGDYROFIIXDTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-2-yn-1-ol
• IUPAC Traditional name: hept-2-yn-1-ol
• Synonyms: Hept-2-yn-1-ol; 2-HEPTYN-1-OL; 2-Heptyn-1-ol; 2-庚炔-1-醇

Database IDs

• CAS Number: 1002-36-4
• MDL Number: MFCD00039541
• Beilstein Number: 1739001
• PubChem SID: 162095762; 24882349
• PubChem CID: 535111

CALCULATED PROPERTIES

• Acid pKa: 13.552816
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.879642
• LogD (pH = 7.4): 1.8796418
• Log P: 1.879642
• Molar Refractivity: 35.1453 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: 89-90 °C/16 mmHg(lit.); 89-90°C/16mm
• Flash Point: 172.4 °F; 78 °C; 78°C(172°F)
• Density: 0.880 g/mL at 25 °C(lit.); 0.882
• Refractive Index: 1.4540; n20/D 1.455(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 37/39
• TSCA Listed: 否
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H227; H334
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H12O

DETAILS

MP Biomedicals - 05214528

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 630810

Packaging
5, 25 g in glass bottle

REFERENCES

• Undergoes hydromagnesiation reaction with isobutylmagnesium bromide, catalyzed by titanocene dichloride: Org. Synth. Coll., 8, 507 (1993). For an illustration of this reaction, see Bis(cyclopentadienyl)titanium dichloride, A11456.