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768-95-6 molecular structure
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adamantan-1-ol

ChemBase ID: 85771
Molecular Formular: C10H16O
Molecular Mass: 152.23344
Monoisotopic Mass: 152.12011513
SMILES and InChIs

SMILES:
OC12CC3CC(C1)CC(C2)C3
Canonical SMILES:
OC12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2
InChIKey:
VLLNJDMHDJRNFK-UHFFFAOYSA-N

Cite this record

CBID:85771 http://www.chembase.cn/molecule-85771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
adamantan-1-ol
IUPAC Traditional name
1-hydroxyadamantane
Synonyms
1-Hydroxyadamantane
1-Adamantanol
Adamantan-1-ol
(3s,5s,7s)-adamantan-1-ol
1-金刚醇
CAS Number
768-95-6
EC Number
212-202-8
MDL Number
MFCD00074729
Beilstein Number
1903952
PubChem SID
162072887
PubChem CID
64152

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.73935  H Acceptors
H Donor LogD (pH = 5.5) 1.5728291 
LogD (pH = 7.4) 1.5728294  Log P 1.5728294 
Molar Refractivity 43.8781 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
245-247(subl.)°C expand Show data source
ca 245°C subl. expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
AU4980000 expand Show data source
TSCA Listed
expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Carboxyl groups of amino acids have been protected as 1-adamantyl esters via the amino acid tosylate and dimethyl sulfite. The group is readily cleaved with TFA under mild conditions: Synthesis, 1355 (1996). Has also been applied in blocking the ?-carboxyl group of aspartic acid in peptide synthesis; the 1-adamantyl ester is prepared using DCC-DMAP: J. Chem. Soc., Perkin 1, 2129 (1988). See also Appendix 6.
  • • Thiol groups may also be protected by formation of the thioether in TFA. Cleavage is by means of Hg(II) salts: Chem. Pharm. Bull., 26, 1576 (1978).
  • • Reaction with Hydrogen fluoride pyridine complex, L17117, gives 1-fluoroadamantane, a general method for conversion of sec- and tert-alcohols to fluoroalkanes: Org. Synth. Coll., 6, 628 (1988).
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PATENTS

PATENTS

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INTERNET

INTERNET

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