(1R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 119037
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: [C@]12(C(C(CC1=O)CC2)(C)C)C
• Canonical SMILES: O=C1CC2C([C@@]1(C)CC2)(C)C
• InChI: InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m0/s1
• InChIKey: DSSYKIVIOFKYAU-MHPPCMCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (1R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one; (1R)-camphor
• Synonyms: (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one; D-2-Bornanone; (1R)-(+)-Camphor; (1R)-(+)-樟脑

Database IDs

• CAS Number: 464-49-3
• EC Number: 207-355-2
• MDL Number: MFCD00064149
• Beilstein Number: 2042745
• Merck Index: 141732
• PubChem SID: 162107773
• PubChem CID: 9543187

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5529857
• LogD (pH = 7.4): 2.5529857
• Log P: 2.5529857
• Molar Refractivity: 44.492 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: 175-180°C
• Boiling Point: 204°C
• Flash Point: 65°C(149°F)
• Density: 0.990
• Optical Rotation: +43 (c=10 in ethanol)

Safety Information

• RTECS: EX1260000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN2717
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11-36/38
• Safety Statements: 16-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H228-H315-H319
• GHS Precautionary statements: P210-P241-P280-P305+P351+P338-P302+P352-P321

Product Information

• Purity: 98%