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20098-14-0 molecular structure
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(1R,3S,5s,7s)-5-hydroxyadamantan-2-one

ChemBase ID: 140100
Molecular Formular: C10H14O2
Molecular Mass: 166.21696
Monoisotopic Mass: 166.09937969
SMILES and InChIs

SMILES:
C1[C@H]2C[C@H]3C[C@@](C2)(C[C@@H]1C3=O)O
Canonical SMILES:
O=C1[C@@H]2C[C@H]3C[C@H]1C[C@](C2)(C3)O
InChI:
InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2/t6-,7-,8+,10-
InChIKey:
TZBDEVBNMSLVKT-XYYXLIQBSA-N

Cite this record

CBID:140100 http://www.chembase.cn/molecule-140100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3S,5s,7s)-5-hydroxyadamantan-2-one
IUPAC Traditional name
(1R,3S,5s,7s)-5-hydroxyadamantan-2-one
Synonyms
5-Hydroxy-2-adamantanone
5-羟基-2-金刚烷酮
CAS Number
20098-14-0
MDL Number
MFCD00192211
PubChem SID
24866531
162234344
PubChem CID
667488

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
423807 external link Add to cart Please log in.
Data Source Data ID
PubChem 667488 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.722116  H Acceptors
H Donor LogD (pH = 5.5) 0.905546 
LogD (pH = 7.4) 0.90554595  Log P 0.905546 
Molar Refractivity 44.5713 cm3 Polarizability 17.664183 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Empirical Formula (Hill Notation)
C10H14O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 423807 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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