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Adamantane
CAS: 281-23-2 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
281-23-2
Molecular Formula:
C10H16
Molecular Weight:
136.23799999999997 g/mol
Names and Synonyms:
Adamantane
NSC 527913
Adamantane
Tricyclo[3.3.1.13,7]decane
A 0696
Identifiers:
SMILES:
C1C2CC3CC1CC(C2)C3
InChI:
InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.125200512 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.832600000000001 | RDKit |
molecular_mass | 136.24 g/mol | Legacy Database |
density | 1.07 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Adamantane None | Legacy Database |
cas-canonical-smile | C1C2CC3CC1CC(C2)C3 None | Legacy Database |
cas-density | 1.07 g/cm3 None | Legacy Database |
cas-inchi | InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2 None | Legacy Database |
cas-inchi-key | InChIKey=ORILYTVJVMAKLC-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 205 °C None | Legacy Database |
cas-name | Adamantane None | Legacy Database |
wikipedia-name | Adamantane None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 41.66200000000001 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.23799999999997 g/mol | RDKit |