3,6-dimethyloctane-3,6-diol

• ChemBase ID: 109882
• Molecular Formular: C10H22O2
• Molecular Mass: 174.28048
• Monoisotopic Mass: 174.16197994
• SMILES: CCC(C)(O)CCC(C)(O)CC
• Canonical SMILES: CCC(CCC(CC)(O)C)(O)C
• InChI: InChI=1S/C10H22O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-8H2,1-4H3
• InChIKey: WMEDSSFYIKNTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyloctane-3,6-diol
• IUPAC Traditional name: 3,6-dimethyloctane-3,6-diol
• Synonyms: 3,6-DIMETHYL-3,6-OCTANEDIOL; 3,6-Dimethyl-3,6-octanediol, (±) + meso; 3,6-二甲基-3,6-辛二醇, (+/-)+内消旋

Database IDs

• CAS Number: 78-65-9
• EC Number: 201-130-2
• MDL Number: MFCD00021827
• PubChem SID: 162095291
• PubChem CID: 95379

CALCULATED PROPERTIES

• Acid pKa: 14.764132
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8079915
• LogD (pH = 7.4): 1.8079915
• Log P: 1.8079915
• Molar Refractivity: 51.2256 cm^3
• Polarizability: 20.385025 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05212881

MP Biomedicals Rare Chemical collection