1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 103091
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CC1(C)C2CCC1(C)C(=O)C2
• Canonical SMILES: O=C1CC2C(C1(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
• InChIKey: DSSYKIVIOFKYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Systematic name: 1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: camphor, (+)-; camphor; kampfer
• Synonyms: DL-2-Bornanone; (±)-Camphor; 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one; Bornan-2-one; 2-Camphanone; Formosa; Camphor; DL-CAMPHOR; 1,7,7-Trimethyl-bicyclo(2,2,1)Heptan-2-one; 2-Bornanone; Root bark spirit; (1R)-(+) Camphor; (+)-CAMPHOR; (1S)-(-)-Camphor; l-(-)-Camphor; l-Camphor; (1S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one; (-)-CAMPHOR; L-2-Bornanone; (1S)-(-)-Camphor; (+/-)-樟脑; (1S)-(-)-樟脑

Database IDs

• CAS Number: 21368-68-3; 464-48-2; 76-22-2; 464-49-3
• EC Number: 200-945-0; 207-355-2; 244-350-4; 207-354-7
• MDL Number: MFCD00074738; MFCD00064148
• Beilstein Number: 1907611; 4291747
• Merck Index: 141732
• PubChem SID: 162102998
• PubChem CID: 2537
• CHEBI ID: 36773
• ATC CODE: C01EB02
• CHEMBL: 15768
• Chemspider ID: 2441
• DrugBank ID: DB01744
• Gmelin ID: 83275
• IUPHAR ligand ID: 2422
• KEGG ID: D00098
• MeSH Name: Camphor
• Unique Ingredient Identifier: 5TJD82A1ET
• Wikipedia Title: Camphor

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

• Solubility: ~1000 g dm^-3 in chloroform; ~1000 g dm^-3 in ethanol; ~2000 g dm^-3 in acetic acid; ~2000 g dm^-3 in diethyl ether; ~2500 g dm^-3 in acetone; 1.2 g dm^-3 in water; Soluble in alcohols, ether, chloroform, benzene
• Apperance: White, translucent crystals
• Melting Point: 172-174°C; 172-176°C; 174-179 °C; 175 - 177°C; 175-180°C; 178-180°C
• Boiling Point: 204 °C; 204°C; 204°C
• Flash Point: 64 °C; 64°C(147°F); 65.5°C; 65°C(149°F)
• Auto Ignition Point: 465.5°C; 466 °C (871 °F); 466°C
• Density: 0.99 g/ml; 0.990; 0.990 g cm^-3; 0.992; 0.992 at 25 °C (water = 1)
• Vapor Pressure: 1 mm at 41.5 °C, 0.18 mm Hg at 20 °C; 4 mm Hg (70°C); 4 mmHg (at 70 °C)
• Vapor Density: 5.24 (air = 1)
• Partition Coefficient: 2.089
• Optical Rotation: +44.1°; -43 (c=10 in ethanol)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EX1225000; EX1234000; EX1250000; EX1260000
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 2717; UN2717
• Hazard Class: 4.1
• Packing Group: III
• Australian Hazchem: 1Z
• Risk Statements: 11-36/38; R:10; R:10-36/37/38; R11 R22 R36/37/38
• Safety Statements: 16-26-37; 16-37; S:16-20-25-26-37/39; S:9-16-29; S16 S26
• EU Classification: F1
• EU Hazard Identification Number: 4.1B
• Emergency Response Guidebook(ERG) Number: 133
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• NFPA704:
  

  2

  2

  0
• Explode Limits: 3.5%
• GHS Hazard statements: H228-H315-H319
• GHS Precautionary statements: P210-P280G-P305+P351+P338

Product Information

• Purity: ~95%; ~98%; ~99%; 96%; 98%
• Classification: Rare Genuine Natural Compounds

DETAILS

MP Biomedicals - 02150549

Purity: ~95%

MP Biomedicals - 02150550

Purity: ~98%

MP Biomedicals - 02150548

Crystalline
Purity: ~99%