1,2,3,4,5,6,7,8-octahydroquinolin-2-one

• ChemBase ID: 146727
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: C1CCC2=C(C1)CCC(=O)N2
• Canonical SMILES: O=C1CCC2=C(N1)CCCC2
• InChI: InChI=1S/C9H13NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H2,(H,10,11)
• InChIKey: QKNPGPYFWRUKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5,6,7,8-octahydroquinolin-2-one
• IUPAC Traditional name: 3,4,5,6,7,8-hexahydro-1H-quinolin-2-one
• Synonyms: 3,4,5,6,7,8-Hexahydro-2(1H)-quinolinone; 3,4,5,6,7,8-六氢-2(1H)-喹啉酮

Database IDs

• CAS Number: 10333-11-6
• MDL Number: MFCD00012091
• PubChem SID: 162240919; 24858051
• PubChem CID: 736004

CALCULATED PROPERTIES

• Acid pKa: 13.166469
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6960042
• LogD (pH = 7.4): 0.69600356
• Log P: 0.6960042
• Molar Refractivity: 44.3759 cm^3
• Polarizability: 16.814457 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H13NO

DETAILS

Sigma Aldrich - 299642

Packaging
1 g in glass bottle