(1s,5s)-cyclooctane-1,5-diol

• ChemBase ID: 148720
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C1C[C@@H](CCC[C@@H](C1)O)O
• Canonical SMILES: O[C@@H]1CCC[C@@H](CCC1)O
• InChI: InChI=1S/C8H16O2/c9-7-3-1-4-8(10)6-2-5-7/h7-10H,1-6H2/t7-,8+
• InChIKey: BDNXUVOJBGHQFD-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-cyclooctane-1,5-diol
• IUPAC Traditional name: (1s,5s)-cyclooctane-1,5-diol
• Synonyms: cis-1,5-Cyclooctanediol; 顺-1,5-环辛二醇

Database IDs

• CAS Number: 23418-82-8
• EC Number: 245-649-2
• MDL Number: MFCD00001746
• PubChem SID: 162242895; 24850793
• PubChem CID: 90092

CALCULATED PROPERTIES

• Acid pKa: 18.462402
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.78311217
• LogD (pH = 7.4): 0.7831123
• Log P: 0.7831123
• Molar Refractivity: 40.147 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75 °C(lit.)
• Boiling Point: 105-107 °C/0.05 mmHg(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C8H14(OH)2

DETAILS

Sigma Aldrich - 179035

Packaging
10, 50 g in poly bottle