Adamantane-1-carboxaldehyde

CAT: 0127-OR315781-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR315781-01Size:100 mg

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CAS Number

2094-74-8

MDL Number

MFCD12031698

Purity

97%

Smiles

O=CC12CC3CC(CC(C3)C1)C2

Storage Conditions

Store at -20°C

Chemical Information

1-Adamantanecarboxaldehyde

CAS Number	2094-74-8
PubChem CID	11041050
IUPAC Name	adamantane-1-carbaldehyde
Molecular Formula	C11H16O
Molecular Weight	164.24
XLogP	2.3
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	178

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

CAS: 2094-74-8

CID: 11041050

Formula: C11H16O

MW: 164.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.24
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	164.120115130
Monoisotopic Mass	164.120115130
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	178
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes