CAS 700-58-3|adamantan-2-one|adamantanone|2-Adamantanone|Adamantan-2-one 98%|Tricyclo[3.3.1.1~3,7~]decan-2-one|2-Oxotricyclo[3.3.1.1~3,7~]decane|@adamantanone|(1r,3r,5r,7r)-adamantan-2-one|adamantan...

General Information

Structure

Molecular Formula

C₁₀H₁₄O

Molecular Mass

150.21756

Exact Mass

150.10446507

Charge

InChI

InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2

InChIKey

IYKFYARMMIESOX-UHFFFAOYSA-N

Canonic Smiles

O=C1C2CC3CC1CC(C2)C3

Isomeric Smiles

C12C(=O)C3CC(CC(C1)C3)C2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.2207532

LogD (pH = 7.4)

2.2207532

Log P

2.2207532

Molar Refractivity

42.8892

Polarizability

17.032516

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

adamantanone @adamantanone

Synonyms

2-AdamantanoneAdamantan-2-one 98%2-Oxotricyclo[3.3.1.1~3,7~]decaneTricyclo[3.3.1.1~3,7~]decan-2-one(1r,3r,5r,7r)-adamantan-2-oneadamantan-2-one2-Adamantanone2-金刚烷酮

IUPAC name

adamantan-2-one

Names and Identifiers

Registration numbers

Beilstein Number

EC Number

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Product Information

Purity

95+%

97%

98%

Physical Property

Melting Point

257(subl.)°C

ca 257°C subl.

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

From Data Sources

• Reductive coupling (TiCl₃/Li) gives (adamantylidene)adamantane, an example of a general method for the synthesis of highly-substituted alkenes: Org. Synth. Coll., 7, 1 (1990).

• Preparation of highly-substituted alkenes by the Wittig reaction gives poor yields with adamantanone. The route involving addition of a Grignard or alkyllithium reagent is to be preferred: J. Org. Chem., 54, 1375 (1989).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

adamantanone @adamantanone

Synonyms

2-AdamantanoneAdamantan-2-one 98%2-Oxotricyclo[3.3.1.1~3,7~]decaneTricyclo[3.3.1.1~3,7~]decan-2-one(1r,3r,5r,7r)-adamantan-2-oneadamantan-2-one2-Adamantanone2-金刚烷酮

IUPAC name

adamantan-2-one

Registration numbers

Beilstein Number

EC Number

CAS Number

MDL Number

PubChem SID

PubChem CID

Properties

Product Information

Purity

95+%

97%

98%

Physical Property

Melting Point

257(subl.)°C

ca 257°C subl.

References

PubChem Literature

From Data Sources

• Reductive coupling (TiCl₃/Li) gives (adamantylidene)adamantane, an example of a general method for the synthesis of highly-substituted alkenes: Org. Synth. Coll., 7, 1 (1990).

Bioactivity

PubChem BioAssay

Molecule

ID:69625