(1R,2S)-cyclooctane-1,2-diol

• ChemBase ID: 146432
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C1CCC[C@@H]([C@@H](CC1)O)O
• Canonical SMILES: O[C@@H]1CCCCCC[C@@H]1O
• InChI: InChI=1S/C8H16O2/c9-7-5-3-1-2-4-6-8(7)10/h7-10H,1-6H2/t7-,8+
• InChIKey: HUSOFJYAGDTKSK-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-cyclooctane-1,2-diol
• IUPAC Traditional name: (1R,2S)-cyclooctane-1,2-diol
• Synonyms: cis-1,2-Cyclooctanediol; 顺-1,2-环辛二醇

Database IDs

• CAS Number: 27607-33-6
• MDL Number: MFCD00134226
• PubChem SID: 162240628; 24862300
• PubChem CID: 10888034

CALCULATED PROPERTIES

• Acid pKa: 13.909717
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0949272
• LogD (pH = 7.4): 1.0949271
• Log P: 1.0949272
• Molar Refractivity: 39.839 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: 78-80 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C8H14(OH)2

DETAILS

Sigma Aldrich - 362239

Packaging
1, 5 g in glass bottle