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1-Adamantylcarboxaldehyde

CAT: 0572-TRC-A208600-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-A208600-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2094-74-8
Synonyms
Tricyclo[3.3.1.13,7]decane-1-carboxaldehyde; 1-Adamantanecarboxaldehyde;
Hazard Statement
No Data Available
Smiles
O=C([H])C1(C[C@@H]2C3)C[C@H](C2)C[C@H]3C1
Molecular Formula
C11H16O
Molecular Weight
164.24
InChI
InChI=1S/C11H16O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2/t8-,9+,10-,11?
Additionnal Information
IUPAC name: (3r,5r,7r)-adamantane-1-carbaldehyde
Shipping Conditions
Room Temperature

Chemical Information

1-Adamantanecarboxaldehyde
CAS Number2094-74-8
PubChem CID11041050
IUPAC Nameadamantane-1-carbaldehyde
Molecular FormulaC11H16O
Molecular Weight164.24
XLogP2.3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity178
SMILES
C1C2CC3CC1CC(C2)(C3)C=O
InChI
InChI=1S/C11H16O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2
InChIKey
DZULQZKFBAHSRX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Adamantanecarboxaldehyde
CAS: 2094-74-8
CID: 11041050
Formula: C11H16O
MW: 164.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.24
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass164.120115130
Monoisotopic Mass164.120115130
Topological Polar Surface Area17.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity178
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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