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768-95-6 molecular structure
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(3R,5S,7s)-adamantan-1-ol

ChemBase ID: 145514
Molecular Formular: C10H16O
Molecular Mass: 152.23344
Monoisotopic Mass: 152.12011513
SMILES and InChIs

SMILES:
C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)O
Canonical SMILES:
O[C@]12C[C@H]3C[C@@H](C2)C[C@@H](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/t7-,8+,9-,10-
InChIKey:
VLLNJDMHDJRNFK-CHIWXEEVSA-N

Cite this record

CBID:145514 http://www.chembase.cn/molecule-145514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,5S,7s)-adamantan-1-ol
IUPAC Traditional name
(3R,5S,7s)-adamantan-1-ol
Synonyms
1-Hydroxyadamantane
1-Adamantanol
1-羟基金刚烷
1-金刚烷醇
CAS Number
768-95-6
EC Number
212-202-8
MDL Number
MFCD00074729
Beilstein Number
1903952
PubChem SID
24878568
162239719
24847960
PubChem CID
64152

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 64152 external link

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
247 °C (subl.)(lit.) expand Show data source
265-290 °C (desc.) expand Show data source
RTECS
AU4980000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
ReagentPlus® expand Show data source
Empirical Formula (Hill Notation)
C10H16O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 130346 external link
Packaging
25 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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