Home > Compound List > Compound details
7152-15-0 molecular structure
click picture or here to close

ethyl 4-methyl-3-oxopentanoate

ChemBase ID: 70626
Molecular Formular: C8H14O3
Molecular Mass: 158.19496
Monoisotopic Mass: 158.09429431
SMILES and InChIs

SMILES:
C(=O)(CC(=O)C(C)C)OCC
Canonical SMILES:
CCOC(=O)CC(=O)C(C)C
InChI:
InChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3
InChIKey:
XCLDSQRVMMXWMS-UHFFFAOYSA-N

Cite this record

CBID:70626 http://www.chembase.cn/molecule-70626.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-methyl-3-oxopentanoate
IUPAC Traditional name
ethyl 4-methyl-3-oxopentanoate
Synonyms
Isobutyrylacetic acid ethyl ester
Ethyl 4-methyl-3-oxopentanoate
Ethyl 4-methyl-3-oxopentanoate
Ethyl isobutyrylacetate
β-KETO-γ-METHYLVALERIC ACID ETHYL ESTER
Ethyl isobutyrylacetate
4-甲基-3-氧代戊酸乙酯
异丁酰乙酸乙酯
CAS Number
7152-15-0
EC Number
230-491-9
MDL Number
MFCD00009198
Beilstein Number
636726
PubChem SID
24881150
162036341
24894505
PubChem CID
81583

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.958551  H Acceptors
H Donor LogD (pH = 5.5) 1.9780506 
LogD (pH = 7.4) 1.976868  Log P 1.7447324 
Molar Refractivity 41.258 cm3 Polarizability 16.33082 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-9 - -7°C expand Show data source
-9 °C(lit.) expand Show data source
-9°C expand Show data source
-9°C expand Show data source
Boiling Point
172-174°C expand Show data source
173 °C(lit.) expand Show data source
173°C expand Show data source
Flash Point
111.2 °F expand Show data source
44 °C expand Show data source
53.3°C expand Show data source
53°C(127°F) expand Show data source
Density
0.98 g/mL at 25 °C(lit.) expand Show data source
0.980 expand Show data source
0.980 g/ml expand Show data source
Refractive Index
1.4265 expand Show data source
n20/D 1.425(lit.) expand Show data source
n20/D 1.426 expand Show data source
Hydrophobicity(logP)
1.391 expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Flammable/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1993 expand Show data source
3272 expand Show data source
UN3272 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
Australian Hazchem
3Y expand Show data source
Risk Statements
10 expand Show data source
R:10 expand Show data source
Safety Statements
S:9-16-29 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
128 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 3272 3/PG 3 expand Show data source
Purity
≥95.0% (GC) expand Show data source
94% expand Show data source
95% expand Show data source
95+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2CHCOCH2COOC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155152 external link
(Ethyl isobutyrylacetate) Purity: 95% 1 ml = approx. 98 g
Sigma Aldrich - E33203 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle