2,6,8-trimethylnonan-4-ol

• ChemBase ID: 295646
• Molecular Formular: C12H26O
• Molecular Mass: 186.33424
• Monoisotopic Mass: 186.19836545
• SMILES: CC(C)CC(CC(CC(C)C)C)O
• Canonical SMILES: CC(CC(CC(CC(C)C)O)C)C
• InChI: InChI=1S/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3
• InChIKey: LFEHSRSSAGQWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,8-trimethylnonan-4-ol
• IUPAC Traditional name: 4-nonanol, 2,6,8-trimethyl-
• Synonyms: 2,6,8-Trimethyl-4-nonanol, erythro + threo; 2,6,8-三甲基-4-壬醇,赤式+苏式

Database IDs

• CAS Number: 123-17-1
• EC Number: 204-606-8
• MDL Number: MFCD00026491
• PubChem SID: 180681177
• PubChem CID: 61056

CALCULATED PROPERTIES

• Acid pKa: 19.118029
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9391825
• LogD (pH = 7.4): 3.9391828
• Log P: 3.9391828
• Molar Refractivity: 58.5265 cm^3
• Polarizability: 23.4756 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123°C/20mm
• Refractive Index: 1.4350

Safety Information

• RTECS: RA7950000
• TSCA Listed: 是

Product Information

• Purity: 90+%