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31571-14-9 molecular structure
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(1R,4S)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

ChemBase ID: 147668
Molecular Formular: C10H15NO2
Molecular Mass: 181.2316
Monoisotopic Mass: 181.11027873
SMILES and InChIs

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+/m1/s1
InChIKey:
YRNPDSREMSMKIY-LDWIPMOCSA-N

Cite this record

CBID:147668 http://www.chembase.cn/molecule-147668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4S)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
IUPAC Traditional name
(1R,4S)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Synonyms
(1R,E)-(+)-2,3-Bornanedione 3-oxime
anti-(1R)-(+)-Camphorquinone 3-oxime
(1R,E)-(+)-Camphorquinone 3-oxime
反式-(1R)-(+)-樟脑醌-3-肟
(1R,E)-(+)-樟脑醌-3-肟
CAS Number
31571-14-9
MDL Number
MFCD00074848
Beilstein Number
3200377
PubChem SID
162241855
24856531
PubChem CID
7271809

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
273112 external link Add to cart Please log in.
Data Source Data ID
PubChem 7271809 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.026196  H Acceptors
H Donor LogD (pH = 5.5) 2.6630707 
LogD (pH = 7.4) 2.662062  Log P 2.6630836 
Molar Refractivity 49.0846 cm3 Polarizability 19.195208 Å3
Polar Surface Area 49.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153-156 °C(lit.) expand Show data source
Optical Rotation
[α]25/D +200°, c = 1 in ethanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Safety Statements
22-24/25 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C10H15NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 273112 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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