decahydronaphthalen-2-one

• ChemBase ID: 87118
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: O=C1CC2C(CC1)CCCC2
• Canonical SMILES: O=C1CCC2C(C1)CCCC2
• InChI: InChI=1S/C10H16O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-9H,1-7H2
• InChIKey: LGVJRKCQQHOWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydronaphthalen-2-one
• IUPAC Traditional name: decahydro-2-naphthalenone
• Synonyms: perhydronaphthalen-2-one; 2-DECALONE (cis-trans); Decahydro-2-naphthalenone; 2-Decalone,mixture of cis and trans; 2-十氢萘酮; 2-萘烷酮，顺反异构体混合物

Database IDs

• CAS Number: 4832-17-1
• EC Number: 225-411-4
• MDL Number: MFCD00001731
• PubChem SID: 24846973; 162074234
• PubChem CID: 100328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.487644
• LogD (pH = 7.4): 2.487644
• Log P: 2.487644
• Molar Refractivity: 44.7444 cm^3
• Polarizability: 17.763361 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96 °C/2.5 mmHg(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 0.979 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.491(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H16O

DETAILS

MP Biomedicals - 05224229

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 110272

Packaging
25 g in glass bottle