1-(1-hydroxycyclopentyl)cyclopentan-1-ol

• ChemBase ID: 147183
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1CCC(C1)(C1(CCCC1)O)O
• Canonical SMILES: OC1(CCCC1)C1(O)CCCC1
• InChI: InChI=1S/C10H18O2/c11-9(5-1-2-6-9)10(12)7-3-4-8-10/h11-12H,1-8H2
• InChIKey: ACAGAKMMNGCNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-hydroxycyclopentyl)cyclopentan-1-ol
• IUPAC Traditional name: 1-(1-hydroxycyclopentyl)cyclopentan-1-ol
• Synonyms: [1,1′-Bicyclopentyl]-1,1′-diol; [1,1′-二环戊基]-1,1'-二醇

Database IDs

• CAS Number: 5181-75-9
• MDL Number: MFCD00034644
• PubChem SID: 162241374; 24872976
• PubChem CID: 291783

CALCULATED PROPERTIES

• Acid pKa: 13.38139
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3482621
• LogD (pH = 7.4): 1.3482616
• Log P: 1.3482621
• Molar Refractivity: 47.1592 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: HOC5H8C5H8OH

DETAILS

Sigma Aldrich - 495468

Packaging
5 g in glass bottle