4,7-dimethyldec-5-yne-4,7-diol

• ChemBase ID: 109890
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CCCC(C)(O)C#CC(C)(O)CCC
• Canonical SMILES: CCCC(C#CC(CCC)(O)C)(O)C
• InChI: InChI=1S/C12H22O2/c1-5-7-11(3,13)9-10-12(4,14)8-6-2/h13-14H,5-8H2,1-4H3
• InChIKey: HCKFFIBKYQSDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyldec-5-yne-4,7-diol
• IUPAC Traditional name: 4,7-dimethyldec-5-yne-4,7-diol
• Synonyms: 4,7-Dimethyl-5-decyn-4,7-diol, (±) + meso; 4,7-DIMETHYL-5-DECYNE-4,7-DIOL; 4,7-二甲基-5-癸炔-4,7-二醇, (+/-)+内消旋

Database IDs

• CAS Number: 126-87-4
• MDL Number: MFCD00021836
• Beilstein Number: 1723151
• PubChem SID: 162095368
• PubChem CID: 135969

CALCULATED PROPERTIES

• Acid pKa: 13.1609955
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5936503
• LogD (pH = 7.4): 2.5936496
• Log P: 2.5936503
• Molar Refractivity: 59.481 cm^3
• Polarizability: 22.971561 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70°C
• Boiling Point: 125-127°C/3mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05212903

MP Biomedicals Rare Chemical collection