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10373-78-1 molecular structure
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(1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

ChemBase ID: 146392
Molecular Formular: C10H14O2
Molecular Mass: 166.21696
Monoisotopic Mass: 166.09937969
SMILES and InChIs

SMILES:
C[C@@]12CC[C@@H](C1(C)C)C(=O)C2=O
Canonical SMILES:
O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C
InChI:
InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1
InChIKey:
VNQXSTWCDUXYEZ-LDWIPMOCSA-N

Cite this record

CBID:146392 http://www.chembase.cn/molecule-146392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
IUPAC Traditional name
(1R)-(-)-camphorquinone
Synonyms
(±)-Camphorquinone
Camphorquinone
(1R)-(-)-2,3-Bornanedione
2,3-Bornanedione
(1R)-(-)-Camphorquinone
(±)-Camphorquinone
(±)-樟脑醌
樟脑醌
(1R)-(-)-樟脑醌/茨醌
(1R)-(-)-2,3-莰烷二酮
2,3-莰烷二酮
(1R)-(-)-樟脑醌
(±)-樟脑醌
CAS Number
10373-78-1
10334-26-6
EC Number
233-814-1
MDL Number
MFCD00064160
MFCD00082863
Beilstein Number
1909463
2327696
PubChem SID
24847632
162240589
24856697
PubChem CID
641916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 641916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.887276  H Acceptors
H Donor LogD (pH = 5.5) 2.6536038 
LogD (pH = 7.4) 2.6536038  Log P 2.6536038 
Molar Refractivity 45.2629 cm3 Polarizability 17.841835 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
197-202°C expand Show data source
197-203 °C expand Show data source
197-203 °C(lit.) expand Show data source
200-203 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -101°, c = 2 in toluene expand Show data source
-102 (c=2 in ethanol) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H319-H334 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C10H14O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 124893 external link
Packaging
5, 10, 50 g in glass bottle
Sigma Aldrich - 276286 external link
Application
Bioreduction of quinones and other ketones by red algae.1
Chiral starting material.
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • For use in the kinetic resolution of 1,2-diols by means of diastereomeric acetal formation, see: J. Chem. Soc., Chem. Commun., 1600 (1984).
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PATENTS

PATENTS

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INTERNET

INTERNET

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