nonane-1,9-diol

• ChemBase ID: 78013
• Molecular Formular: C9H20O2
• Molecular Mass: 160.2539
• Monoisotopic Mass: 160.14632988
• SMILES: OCCCCCCCCCO
• Canonical SMILES: OCCCCCCCCCO
• InChI: InChI=1S/C9H20O2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2
• InChIKey: ALVZNPYWJMLXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonane-1,9-diol
• IUPAC Traditional name: 1,9-nonanediol
• Synonyms: 1,9-Dihydroxynonane; Nonamethylene glycol; Nonane-1,9-diol; 1,9-Nonanediol; 九亚甲基乙二醇; 1,9-壬二醇

Database IDs

• CAS Number: 3937-56-2
• EC Number: 223-517-5
• MDL Number: MFCD00002991
• Beilstein Number: 1737531
• PubChem SID: 162042848; 24897607; 24886669
• PubChem CID: 19835

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5914866
• LogD (pH = 7.4): 1.5914867
• Log P: 1.5914867
• Molar Refractivity: 47.0686 cm^3
• Polarizability: 18.543177 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47 °C; 45-47 °C(lit.); 45-47°C; 45-48°C
• Boiling Point: 177 °C/15 mmHg(lit.); 288°C
• Flash Point: 113 °C; 113°C; 162°C(323°F); 235.4 °F
• Density: 0.950

Safety Information

• Storage Warning: Irritant
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: HO(CH2)9OH

DETAILS

Sigma Aldrich - N29600

Packaging
25, 100 g in poly bottle