2,2,7,7-tetramethylocta-3,5-diyne

• ChemBase ID: 144852
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: CC(C)(C)C#CC#CC(C)(C)C
• Canonical SMILES: CC(C#CC#CC(C)(C)C)(C)C
• InChI: InChI=1S/C12H18/c1-11(2,3)9-7-8-10-12(4,5)6/h1-6H3
• InChIKey: VCVMWFDNPLLHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,7,7-tetramethylocta-3,5-diyne
• IUPAC Traditional name: 2,2,7,7-tetramethylocta-3,5-diyne
• Synonyms: 2,2,7,7-Tetramethyl-3,5-octadiyne; 2,2,7,7-四甲基-3,5-辛二炔

Database IDs

• CAS Number: 6130-98-9
• MDL Number: MFCD00134265
• PubChem SID: 24862208; 162239064
• PubChem CID: 138671

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.363821
• LogD (pH = 7.4): 4.363821
• Log P: 4.363821
• Molar Refractivity: 55.3804 cm^3
• Polarizability: 20.689945 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °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: (CH3)3CC≡CC≡CC(CH3)3

DETAILS

Sigma Aldrich - 363669

Packaging
1 g in glass bottle