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700-57-2 molecular structure
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adamantan-2-ol

ChemBase ID: 58516
Molecular Formular: C10H16O
Molecular Mass: 152.23344
Monoisotopic Mass: 152.12011513
SMILES and InChIs

SMILES:
C1C2CC3CC1CC(C2)C3O
Canonical SMILES:
OC1C2CC3CC1CC(C2)C3
InChI:
InChI=1S/C10H16O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11H,1-5H2
InChIKey:
FOWDOWQYRZXQDP-UHFFFAOYSA-N

Cite this record

CBID:58516 http://www.chembase.cn/molecule-58516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
adamantan-2-ol
IUPAC Traditional name
adamantan-2-ol
Synonyms
Adamantan-2-ol
2-Hydroxyadamantane
2-Adamantanol
2-金刚烷醇
CAS Number
700-57-2
EC Number
211-846-7
MDL Number
MFCD00074744
Beilstein Number
1903957
PubChem SID
162063279
PubChem CID
64149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 64149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.289677  H Acceptors
H Donor LogD (pH = 5.5) 1.6572254 
LogD (pH = 7.4) 1.6572255  Log P 1.6572255 
Molar Refractivity 43.7115 cm3 Polarizability 17.579895 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
299-303°C(sealed tube) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Formation of adamantyl esters has been used to block the ?-carboxyl group of aspartic acid in peptide synthesis. The 2-adamantyl ester is prepared using DCC-DMAP, is stable to TFA but can be cleaved with methanesulfonic acid: J. Chem. Soc., Perkin 1, 2129 (1988). See also Appendix 6.
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PATENTS

PATENTS

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INTERNET

INTERNET

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