decahydronaphthalen-1-one

• ChemBase ID: 148397
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1CCC2C(C1)CCCC2=O
• Canonical SMILES: O=C1CCCC2C1CCCC2
• InChI: InChI=1S/C10H16O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-9H,1-7H2
• InChIKey: AFEFRXAPJRCTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydronaphthalen-1-one
• IUPAC Traditional name: octahydro-naphthalen-1-one
• Synonyms: Decahydro-1-naphthalenone; 1-Decalone,mixture of cis and trans; 1-十氢萘酮; 1-萘烷酮，顺反异构体混合物

Database IDs

• CAS Number: 4832-16-0
• EC Number: 225-410-9
• MDL Number: MFCD00001697
• PubChem SID: 162242573; 24849334
• PubChem CID: 98501

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.743611
• LogD (pH = 7.4): 2.743611
• Log P: 2.743611
• Molar Refractivity: 44.7703 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: 73-75 °C/1 mmHg(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 0.986 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)

Safety Information

• German water hazard class: 3
• Risk Statements: 52/53
• Safety Statements: 61

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H16O

DETAILS

Sigma Aldrich - 155063

Packaging
1 g in glass bottle