hept-1-yn-3-ol

• ChemBase ID: 112607
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CCCCC(O)C#C
• Canonical SMILES: CCCCC(C#C)O
• InChI: InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h2,7-8H,3,5-6H2,1H3
• InChIKey: SHSFXAVQBIEYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7383-19-9
• MDL Number: MFCD00041597
• PubChem SID: 24884875; 162097363
• PubChem CID: 93050

CALCULATED PROPERTIES

• Polarizability: 13.144973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.049086
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5377407
• LogD (pH = 7.4): 1.5377407
• Log P: 1.5377407
• Molar Refractivity: 33.9863 cm^3

PROPERTIES

Physical Property

• Flash Point: 138.2 °F; 59 °C
• Density: 0.850 g/mL at 25 °C
• Refractive Index: n20/D 1.440

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

MP Biomedicals - 05224876

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 666963

Packaging
1, 10 g in glass bottle