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1-Adamantyl Acetate

CAT: 0127-OR1037773-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1037773-01Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22635-62-7
Purity
98%
Smiles
CC(=O)OC12CC3CC(CC(C3)C1)C2

Chemical Information

1-Adamantyl acetate
CAS Number22635-62-7
PubChem CID519973
IUPAC Name1-adamantyl acetate
Molecular FormulaC12H18O2
Molecular Weight194.27
XLogP2.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity228
SMILES
CC(=O)OC12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C12H18O2/c1-8(13)14-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3
InChIKey
ZYLRDAOEBRPIGT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Adamantyl acetate
CAS: 22635-62-7
CID: 519973
Formula: C12H18O2
MW: 194.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.27
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass194.130679813
Monoisotopic Mass194.130679813
Topological Polar Surface Area26.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity228
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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