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2767-84-2 molecular structure
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(1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

ChemBase ID: 132095
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+/m0/s1
InChIKey:
VNQXSTWCDUXYEZ-QUBYGPBYSA-N

Cite this record

CBID:132095 http://www.chembase.cn/molecule-132095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
IUPAC Traditional name
(1S)-bornane-2,3-dione
Synonyms
(1S)-(+)-Bornanedione
(1S)-(+)-Camphorquinone
(1S)-(+)-2,3-Bornanedione
(1S)-(+)-莰烷二酮
(1S)-(+)-樟脑醌
CAS Number
2767-84-2
EC Number
220-446-1
MDL Number
MFCD00064159
Beilstein Number
2613999
PubChem SID
24856452
162226372
PubChem CID
1549179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1549179 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
197-200°C expand Show data source
197-201 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +100°, c = 1.9 in toluene expand Show data source
+100 (c=2 in ethanol) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C10H14O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 272078 external link
Application
Bioreduction of quinones and other ketones by red algae.1
Chiral starting material.
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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