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3019-25-8 molecular structure
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1-cyclobutylethan-1-one

ChemBase ID: 52746
Molecular Formular: C6H10O
Molecular Mass: 98.143
Monoisotopic Mass: 98.07316494
SMILES and InChIs

SMILES:
C1(C(=O)C)CCC1
Canonical SMILES:
CC(=O)C1CCC1
InChI:
InChI=1S/C6H10O/c1-5(7)6-3-2-4-6/h6H,2-4H2,1H3
InChIKey:
JPJOOTWNILDNAW-UHFFFAOYSA-N

Cite this record

CBID:52746 http://www.chembase.cn/molecule-52746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclobutylethan-1-one
IUPAC Traditional name
ethanone, 1-cyclobutyl-
Synonyms
1-Cyclobutylethanone
Cyclobutyl methyl ketone
1-cyclobutylethan-1-one
Acetylcyclobutane
环丁基甲基酮
CAS Number
3019-25-8
EC Number
221-163-6
MDL Number
MFCD00037148
Beilstein Number
1924022
PubChem SID
24864600
162057509
PubChem CID
76398

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.477026  H Acceptors
H Donor LogD (pH = 5.5) 1.3306447 
LogD (pH = 7.4) 1.3306447  Log P 1.3306447 
Molar Refractivity 28.195 cm3 Polarizability 11.123001 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)
Boiling Point
134-135°C expand Show data source
137-139 °C/754 mmHg(lit.) expand Show data source
Flash Point
28°C(82°F) expand Show data source
29 °C expand Show data source
84.2 °F expand Show data source
Density
0.900 expand Show data source
0.902 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4320 expand Show data source
n20/D 1.432(lit.) expand Show data source
Hydrophobicity(logP)
0.705 expand Show data source
Storage Warning
IRRITANT expand Show data source
UN Number
1224 expand Show data source
UN1224 expand Show data source
MSDS Link
Download expand Show data source
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
Safety Statements
16-29-33 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-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
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
C4H7COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 394483 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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