1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 127400
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: O=C1C(C)(C)C2CC1(C)CC2
• Canonical SMILES: O=C1C2(C)CCC(C1(C)C)C2
• InChI: InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3
• InChIKey: LHXDLQBQYFFVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: fenchone
• Synonyms: 1,3,3-Trimethyl-2-norcamphanone; Fenchone; (1S)-(+)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one; (+)-1,3,3-Trimethylnorcamphor; (+)-Fenchone; (1R)-(-)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one; (-)-1,3,3-Trimethylnorcamphor; (-)-Fenchone; (+)-1,3,3-三甲基-1,4-桥亚甲基-2-环己酮; 葑酮

Database IDs

• CAS Number: 7787-20-4; 4695-62-9; 1195-79-5
• EC Number: 232-107-5; 225-160-0
• MDL Number: MFCD00151104; MFCD00070689
• Beilstein Number: 2206555; 2042710
• Merck Index: 143968
• PubChem SID: 162221721
• PubChem CID: 14525
• CHEBI ID: 4999
• Chemspider ID: 13869
• KEGG ID: C11387
• Wikipedia Title: Fenchone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.06492
• LogD (pH = 7.4): 3.06492
• Log P: 3.06492
• Molar Refractivity: 44.5438 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

• Melting Point: 3-5°C; 5-7°C; 6.1°C
• Boiling Point: 192-194°C; 193.5°C
• Flash Point: 52°C(125°F); 73°C(163°F)
• Density: 0.945; 0.948 g/cm^3
• Refractive Index: 1.4625; 1.4630
• Optical Rotation: +60 (neat); -52 (neat)

Safety Information

• RTECS: RB7875000; RB7875200
• UN Number: UN1224
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H226; H227
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 98%; 98+%
• Classification: Genuine Natural Compounds