(1S,4R)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 147431
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: C[C@]12CC[C@H](C1(C)C)/C(=N\O)/C2=O
• Canonical SMILES: O/N=C\1/C(=O)[C@@]2(C([C@H]1CC2)(C)C)C
• InChI: InChI=1S/C10H15NO2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11-13/h6,13H,4-5H2,1-3H3/t6-,10+/m0/s1
• InChIKey: YRNPDSREMSMKIY-QUBYGPBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (1S,4R)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: anti-(1S)-(-)-Camphorquinone 3-oxime; (1S,E)-(-)-Camphorquinone 3-oxime; 反式-(1S)-(-)-樟脑醌 3-肟; (1S,E)-(-)-樟脑醌 3-肟

Database IDs

• CAS Number: 251645-83-7
• MDL Number: MFCD00142700
• PubChem SID: 162241619; 24856532
• PubChem CID: 7271808

CALCULATED PROPERTIES

• Acid pKa: 10.026196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6630707
• LogD (pH = 7.4): 2.662062
• Log P: 2.6630836
• Molar Refractivity: 49.0846 cm^3
• Polarizability: 19.195208 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156 °C(lit.)
• Optical Rotation: [α]25/D -200°, c = 1 in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H15NO2

DETAILS

Sigma Aldrich - 273120

Packaging
1 g in glass bottle