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308358-04-5 molecular structure
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(6R)-2,2,6-trimethyl-1-oxaspiro[2.5]octan-4-one

ChemBase ID: 177110
Molecular Formular: C10H16O2
Molecular Mass: 168.23284
Monoisotopic Mass: 168.11502975
SMILES and InChIs

SMILES:
[C@H]1(CCC2(C(=O)C1)C(O2)(C)C)C
Canonical SMILES:
C[C@@H]1CCC2(C(=O)C1)OC2(C)C
InChI:
InChI=1S/C10H16O2/c1-7-4-5-10(8(11)6-7)9(2,3)12-10/h7H,4-6H2,1-3H3/t7-,10?/m1/s1
InChIKey:
OFUGTKAUAMKFPM-PVSHWOEXSA-N

Cite this record

CBID:177110 http://www.chembase.cn/molecule-177110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R)-2,2,6-trimethyl-1-oxaspiro[2.5]octan-4-one
IUPAC Traditional name
(6R)-2,2,6-trimethyl-1-oxaspiro[2.5]octan-4-one
Synonyms
(6R)-2,2,6-Trimethyl-1-oxaspiro[2.5]octan-4-one
(R)-Pulegone Oxide
CAS Number
308358-04-5
PubChem SID
164233020
PubChem CID
11019259

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P840150 external link Add to cart
PubChem 11019259 external link
Data Source Data ID Price
TRC
P840150 external link Add to cart Please log in.
Data Source Data ID
PubChem 11019259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.23496  H Acceptors
H Donor LogD (pH = 5.5) 2.1488585 
LogD (pH = 7.4) 2.1488585  Log P 2.1488585 
Molar Refractivity 46.0921 cm3 Polarizability 18.457602 Å3
Polar Surface Area 29.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P840150 external link
Oxidized form of the monoterpene Pulegone, a compound commonly found in fragrant and flavoring agents.

REFERENCES

REFERENCES

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  • • Fraile, J., et al.: Green Chem., 3, 271 (2001)
  • • de Sousa, D., et al.: J. Biosci., 63, 808 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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