pentacyclo[7.3.1.1^{4,12}.0^{2,7}.0^{6,11}]tetradecane

• ChemBase ID: 111950
• Molecular Formular: C14H20
• Molecular Mass: 188.3086
• Monoisotopic Mass: 188.15650064
• SMILES: C1C2CC3C4CC5CC(C14)C(C2)C3C5
• Canonical SMILES: C1C2CC3C4C1C1C(C2)C3CC(C1)C4
• InChI: InChI=1S/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2
• InChIKey: ZICQBHNGXDOVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[7.3.1.1^{4,12}.0^{2,7}.0^{6,11}]tetradecane; pentacyclo[7.3.1.1^4,^1^2.0^2,^7.0^6,^1^1]tetradecane
• IUPAC Traditional name: diamantane
• Synonyms: DIAMANTINE; Congressane; diadamantane; decahydro-3,5,1,7-[1,2,3,4]butanetetraylnaphthalene; Diamantane

Database IDs

• CAS Number: 2292-79-7
• Beilstein Number: 1904934
• PubChem SID: 162097254
• PubChem CID: 123154
• Chemspider ID: 109769
• Wikipedia Title: Diamantane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1086612
• LogD (pH = 7.4): 3.1086612
• Log P: 3.1086612
• Molar Refractivity: 56.786 cm^3
• Polarizability: 22.890955 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in diethyl ether; sparingly soluble (8.1 x 10^-4 g L^-1) in water
• Apperance: solid white crystal
• Melting Point: 244.73°C
• Boiling Point: 269.5°C ± 7.0
• Flash Point: 98.1°C
• Density: 1.092 ± 0.06 g cm^-3
• Vapor Pressure: 0.0120 Torr
• Partition Coefficient: 5.556 ± 0.228

Safety Information

• Main Hazard: irritant, acute toxcicity to aquatic life
• NFPA704:
  

  0

  0

  0

  0

DETAILS

MP Biomedicals - 05221934

MP Biomedicals Rare Chemical collection