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1540-34-7 molecular structure
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3-ethylpentane-2,4-dione

ChemBase ID: 106690
Molecular Formular: C7H12O2
Molecular Mass: 128.16898
Monoisotopic Mass: 128.08372962
SMILES and InChIs

SMILES:
CCC(C(=O)C)C(=O)C
Canonical SMILES:
CCC(C(=O)C)C(=O)C
InChI:
InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3
InChIKey:
GUARKOVVHJSMRW-UHFFFAOYSA-N

Cite this record

CBID:106690 http://www.chembase.cn/molecule-106690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethylpentane-2,4-dione
IUPAC Traditional name
2,4-pentanedione, 3-ethyl-
Synonyms
3-ACETYLPENTANONE-2
3-Ethyl-2,4-pentanedione, mixture of tautomers
3-ethylpentane-2,4-dione
3-乙基-2,4-戊二酮,互变异构体的混合物
CAS Number
1540-34-7
EC Number
216-272-0
MDL Number
MFCD00008764
PubChem SID
162088782
24857080
PubChem CID
73761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 73761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.226621  H Acceptors
H Donor LogD (pH = 5.5) 1.3156079 
LogD (pH = 7.4) 1.3093141  Log P 1.3156887 
Molar Refractivity 35.2655 cm3 Polarizability 13.774667 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
227 - 231°C expand Show data source
Boiling Point
80-81 °C/20 mmHg(lit.) expand Show data source
Flash Point
152.6 °F expand Show data source
Density
0.953 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.442(lit.) expand Show data source
Hydrophobicity(logP)
0.597 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3COCH(C2H5)COCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201006 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 282979 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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