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930-30-3 molecular structure
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cyclopent-2-en-1-one

ChemBase ID: 92452
Molecular Formular: C5H6O
Molecular Mass: 82.10054
Monoisotopic Mass: 82.04186481
SMILES and InChIs

SMILES:
O=C1CCC=C1
Canonical SMILES:
C1CC=CC1=O
InChI:
InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2
InChIKey:
BZKFMUIJRXWWQK-UHFFFAOYSA-N

Cite this record

CBID:92452 http://www.chembase.cn/molecule-92452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclopent-2-en-1-one
IUPAC Traditional name
cyclopentenone
Synonyms
2-Cyclopenten-1-one
Cyclopentenone
3-Oxocyclopent-1-ene
Cyclopent-1-en-3-one
Cyclopent-2-en-1-one 98+%
Cyclopent-2-enone
cyclopent-2-en-1-one
2-环戊烯-1-酮
CAS Number
930-30-3
EC Number
213-213-0
MDL Number
MFCD00001401
Beilstein Number
1446054
PubChem SID
162079150
24892357
PubChem CID
13588
CHEMBL
52190
Chemspider ID
12999
Wikipedia Title
Cyclopentenone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.98978  H Acceptors
H Donor LogD (pH = 5.5) 1.0414491 
LogD (pH = 7.4) 1.0414491  Log P 1.0414491 
Molar Refractivity 24.7397 cm3 Polarizability 9.0400715 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
almost insoluble in water expand Show data source
Boiling Point
150 °C expand Show data source
150°C expand Show data source
151-154°C expand Show data source
64-65 °C/19 mmHg(lit.) expand Show data source
Flash Point
107.6 °F expand Show data source
42 °C expand Show data source
42°C expand Show data source
42 °C expand Show data source
42°C(108°F) expand Show data source
Density
0.98 g/mL at 25 °C(lit.) expand Show data source
0.98 g·mL−1 expand Show data source
1.01 expand Show data source
1.015 expand Show data source
Refractive Index
1.4810 expand Show data source
n20/D 1.481(lit.) expand Show data source
Hydrophobicity(logP)
-0.028 expand Show data source
Storage Warning
Flammable/Harmful/Irritant/Hygroscopic/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1224 expand Show data source
UN1224 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
10-37 expand Show data source
Safety Statements
16 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Main Hazard
Harmful expand Show data source
GHS Hazard statements
H226 expand Show data source
H226-H335 expand Show data source
GHS Precautionary statements
P210-P241-P261-P303+P361+P353-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1224 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H6O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C112909 external link
Packaging
100 g in glass bottle
5, 25 g in ampule
Application
Versatile electrophile employed in a variety of addition reactions including conjugate addition of organocopper nucleophiles,1 Michael reaction with silyl enol ethers,2 and siloxanes,3 Diels-Alder cycloadditions,4 and phosphoniosilylations.5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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