cyclotridecanone

• ChemBase ID: 79665
• Molecular Formular: C13H24O
• Molecular Mass: 196.32906
• Monoisotopic Mass: 196.18271539
• SMILES: O=C1CCCCCCCCCCCC1
• Canonical SMILES: O=C1CCCCCCCCCCCC1
• InChI: InChI=1S/C13H24O/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-13/h1-12H2
• InChIKey: VHUGWUBIUBBUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclotridecanone
• IUPAC Traditional name: cyclotridecanone
• Synonyms: cyclotridecan-1-one; Cyclotridecanone; 环三癸酮

Database IDs

• CAS Number: 832-10-0
• EC Number: 212-615-3
• MDL Number: MFCD00001265
• PubChem SID: 24849881; 162044428
• PubChem CID: 79114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.600175
• LogD (pH = 7.4): 4.600175
• Log P: 4.600175
• Molar Refractivity: 60.4544 cm^3
• Polarizability: 24.032774 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-31 °C(lit.)
• Boiling Point: 146 °C/11 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.927 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(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: C13H24(=O)

DETAILS

Sigma Aldrich - 160636

Packaging
1 g in glass bottle