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281-23-2 molecular structure
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adamantane

ChemBase ID: 150157
Molecular Formular: C10H16
Molecular Mass: 136.23404
Monoisotopic Mass: 136.12520051
SMILES and InChIs

SMILES:
C1[C@H]2C[C@H]3C[C@@H]1C[C@H](C2)C3
Canonical SMILES:
C1[C@@H]2C[C@@H]3C[C@H]1C[C@@H](C2)C3
InChI:
InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+
InChIKey:
ORILYTVJVMAKLC-YNFQOJQRSA-N

Cite this record

CBID:150157 http://www.chembase.cn/molecule-150157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
adamantane
IUPAC Traditional name
tricyclo[3.3.1.1]decane
Synonyms
Adamantane
金刚烷
CAS Number
281-23-2
EC Number
206-001-4
MDL Number
MFCD00074719
Beilstein Number
1901173
PubChem SID
24846519
162244318
PubChem CID
9238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
100277 external link Add to cart Please log in.
Data Source Data ID
PubChem 9238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8880365  LogD (pH = 7.4) 2.8880365 
Log P 2.8880365  Molar Refractivity 42.196 cm3
Polarizability 16.98449 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
209-212 °C (subl.)(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
50 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H400 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99% expand Show data source
Empirical Formula (Hill Notation)
C10H16 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 100277 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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