oct-2-ynal

• ChemBase ID: 145877
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: CCCCCC#CC=O
• Canonical SMILES: CCCCCC#CC=O
• InChI: InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h8H,2-5H2,1H3
• InChIKey: DUUGWLGPIZCNLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-2-ynal
• IUPAC Traditional name: oct-2-ynal
• Synonyms: 2-Octynal; 2-辛醛

Database IDs

• CAS Number: 1846-68-0
• EC Number: 217-427-5
• MDL Number: MFCD00134098
• PubChem SID: 24856546; 162240077
• PubChem CID: 74610

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6380582
• LogD (pH = 7.4): 2.6380582
• Log P: 2.6380582
• Molar Refractivity: 38.7634 cm^3
• Polarizability: 14.440366 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-76 °C/15 mmHg(lit.)
• Flash Point: 154.4 °F; 68 °C
• Density: 0.871 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-50
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H400
• GHS Precautionary statements: P273-P280
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)4C≡CCHO

DETAILS

Sigma Aldrich - 273643

Packaging
5 g in glass bottle