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1119-44-4 molecular structure
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hept-3-en-2-one

ChemBase ID: 295534
Molecular Formular: C7H12O
Molecular Mass: 112.16958
Monoisotopic Mass: 112.088815
SMILES and InChIs

SMILES:
CCC/C=C/C(=O)C
Canonical SMILES:
CCC/C=C/C(=O)C
InChI:
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3
InChIKey:
JHHZQADGLDKIPM-UHFFFAOYSA-N

Cite this record

CBID:295534 http://www.chembase.cn/molecule-295534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hept-3-en-2-one
IUPAC Traditional name
hept-3-en-2-one
Synonyms
3-Hepten-2-one
3-庚烯2-酮
CAS Number
1119-44-4
EC Number
214-278-8
MDL Number
MFCD00015564
Beilstein Number
1739239
PubChem SID
180681065
PubChem CID
5364578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
A19086 external link Add to cart Please log in.
Data Source Data ID
PubChem 5364578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.85123  H Acceptors
H Donor LogD (pH = 5.5) 2.1383452 
LogD (pH = 7.4) 2.1383452  Log P 2.1383452 
Molar Refractivity 35.718 cm3 Polarizability 13.459945 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
156°C expand Show data source
Flash Point
49°C(120°F) expand Show data source
Density
0.860 expand Show data source
Refractive Index
1.4450 expand Show data source
UN Number
UN1224 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 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
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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