dicyclohexylmethanone

• ChemBase ID: 151731
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: C1CCC(CC1)C(=O)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C13H22O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2
• InChIKey: TWXWPPKDQOWNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyclohexylmethanone
• IUPAC Traditional name: methanone, dicyclohexyl-
• Synonyms: Dicyclohexyl-methanone; Bicyclohexyl Ketone; Dicyclohexylmethanone; NSC 49725; NSC 60007; Dicyclohexyl Ketone; Dicyclohexyl ketone; 二环己基甲酮

Database IDs

• CAS Number: 119-60-8
• EC Number: 204-336-0
• MDL Number: MFCD00040417
• PubChem SID: 24894184; 162245881
• PubChem CID: 8403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3332844
• LogD (pH = 7.4): 4.3332844
• Log P: 4.3332844
• Molar Refractivity: 58.5992 cm^3
• Polarizability: 23.296534 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Tetrahydrofuran,
• Boiling Point: 138 °C/13 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.986 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.485(lit.)

Safety Information

• RTECS: OB1804500
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (C6H11)2CO

DETAILS

Sigma Aldrich - D80401

Packaging
10 g in glass bottle