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54513-99-4 molecular structure
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(3,3,4,4,5,5-2H6)cyclohexan-1-one

ChemBase ID: 165194
Molecular Formular: C6H10O
Molecular Mass: 98.143
Monoisotopic Mass: 98.07316494
SMILES and InChIs

SMILES:
C1CC(=O)CCC1
Canonical SMILES:
O=C1CCCCC1
InChI:
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
InChIKey:
JHIVVAPYMSGYDF-UHFFFAOYSA-N

Cite this record

CBID:165194 http://www.chembase.cn/molecule-165194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,3,4,4,5,5-2H6)cyclohexan-1-one
IUPAC Traditional name
(3,3,4,4,5,5-2H6)cyclohexan-1-one
Synonyms
Anon-d6
Anone-d6
Cyclohexanone-3,3,4,4,5,5-d6
Hexanon-d6
Hytrol O-d6
NSC 5711-d6
Nadone-d6
Pimelic Ketone-d6
Pimelin Ketone-d6
Sextone-d6
Cyclohexanone-d6
CAS Number
54513-99-4
PubChem SID
162259327
PubChem CID
12998644

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C987982 external link Add to cart
PubChem 12998644 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 12998644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4881942  LogD (pH = 7.4) 1.4881942 
Log P 1.4881942  Molar Refractivity 28.2474 cm3
Polarizability 11.123001 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C987982 external link
A labelled intermediate in the synthesis of CCNU, an effective antitumor agent.

REFERENCES

REFERENCES

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  • •  Farmer, P.B., et al.: J. Med. Chem., 21, 514 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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