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765-69-5 molecular structure
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2-methylcyclopentane-1,3-dione

ChemBase ID: 70284
Molecular Formular: C6H8O2
Molecular Mass: 112.12652
Monoisotopic Mass: 112.0524295
SMILES and InChIs

SMILES:
C1(=O)C(C(=O)CC1)C
Canonical SMILES:
CC1C(=O)CCC1=O
InChI:
InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
InChIKey:
HXZILEQYFQYQCE-UHFFFAOYSA-N

Cite this record

CBID:70284 http://www.chembase.cn/molecule-70284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylcyclopentane-1,3-dione
IUPAC Traditional name
2-methylcyclopentane-1,3-dione
Synonyms
2-Methyl-1,3-cyclopentanedione
2-Methyl-1,3-cyclopentanedione
2-Methyl-1,3-dioxocyclopentane
2-Methylcyclopentane-1,3-dione
2-Methylcyclopentane-1,3-dione
2-甲基-1,3-环戊二酮
2-甲基环戊烷-1,3-二酮
CAS Number
765-69-5
424823-07-4
EC Number
212-153-2
MDL Number
MFCD00001406
Beilstein Number
1237255
PubChem SID
24847313
24884717
162036007
PubChem CID
13005

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.815537  H Acceptors
H Donor LogD (pH = 5.5) 0.9193077 
LogD (pH = 7.4) 0.9176768  Log P 0.9193285 
Molar Refractivity 28.9141 cm3 Polarizability 11.225105 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
212-215 °C (Lit.) expand Show data source
212-215 °C(lit.) expand Show data source
212-216°C expand Show data source
213-215°C expand Show data source
218 - 220°C expand Show data source
Hydrophobicity(logP)
0.066 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... ACHE(43), BCHE(590), CES1(1066) expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3C5H5(=O)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 117021 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 66515 external link
Other Notes
β-Diketone building block; review of its uses1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Valuable intermediate for steroid synthesis. For a review, see: Synthesis, 477 (1989). Condensation with methyl vinyl ketone and proline-catalyzed asymmetric aldol cyclization of the product gives a diketone useful in steroid and prostaglandin synthesis: Org. Synth. Coll., 7, 363 (1990):
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PATENTS

PATENTS

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INTERNET

INTERNET

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