2,7-dimethylocta-3,5-diyne-2,7-diol

• ChemBase ID: 120372
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C(#CC(O)(C)C)C#CC(O)(C)C
• Canonical SMILES: CC(C#CC#CC(O)(C)C)(O)C
• InChI: InChI=1S/C10H14O2/c1-9(2,11)7-5-6-8-10(3,4)12/h11-12H,1-4H3
• InChIKey: CKVWIEREOYIKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethylocta-3,5-diyne-2,7-diol
• IUPAC Traditional name: 2,7-dimethylocta-3,5-diyne-2,7-diol
• Synonyms: 2,7-dimethylocta-3,5-diyne-2,7-diol; 2,7-Dimethyl-3,5-octadiyne-2,7-diol; 2,7-二甲基-3,5-辛二炔-2,7-二醇

Database IDs

• CAS Number: 5929-72-6
• EC Number: 227-670-9
• MDL Number: MFCD00004469
• PubChem SID: 24858804; 162214725
• PubChem CID: 80036

CALCULATED PROPERTIES

• Acid pKa: 13.9520235
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1333123
• LogD (pH = 7.4): 1.1333122
• Log P: 1.1333123
• Molar Refractivity: 49.7944 cm^3
• Polarizability: 18.192614 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: [-C≡CC(CH3)2OH]2