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38651-65-9 molecular structure
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(1S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one

ChemBase ID: 90309
Molecular Formular: C9H14O
Molecular Mass: 138.20686
Monoisotopic Mass: 138.10446507
SMILES and InChIs

SMILES:
O=C1[C@H]2C[C@@H](C2(C)C)CC1
Canonical SMILES:
O=C1CC[C@H]2C[C@H]1C2(C)C
InChI:
InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3
InChIKey:
XZFDKWMYCUEKSS-UHFFFAOYSA-N

Cite this record

CBID:90309 http://www.chembase.cn/molecule-90309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
IUPAC Traditional name
(1S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
Synonyms
(1R)-(+)-Nopinone
(1R,5S)-(+)-6,6-Dimethylbicyclo[3.1.1]heptan-2-one 98%
CAS Number
38651-65-9
MDL Number
MFCD08447116
PubChem SID
162077129
PubChem CID
6994869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR59892 external link Add to cart Please log in.
Data Source Data ID
PubChem 6994869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9969712  LogD (pH = 7.4) 1.9969712 
Log P 1.9969712  Molar Refractivity 39.991 cm3
Polarizability 15.920088 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
209°C expand Show data source
Flash Point
75°C expand Show data source
Density
0.981 expand Show data source
Refractive Index
1.4790 expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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