Home > Compound List > Compound details
624-45-3 molecular structure
click picture or here to close

methyl 4-oxopentanoate

ChemBase ID: 123424
Molecular Formular: C6H10O3
Molecular Mass: 130.1418
Monoisotopic Mass: 130.06299418
SMILES and InChIs

SMILES:
C(=O)(CCC(=O)C)OC
Canonical SMILES:
COC(=O)CCC(=O)C
InChI:
InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3
InChIKey:
UAGJVSRUFNSIHR-UHFFFAOYSA-N

Cite this record

CBID:123424 http://www.chembase.cn/molecule-123424.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-oxopentanoate
IUPAC Traditional name
methyl 4-oxopentanoate
Synonyms
methyl 4-oxopentanoate
Methyl levulinate
Levulinic acid methyl ester
Methyl 4-ketovalerate
乙酰丙酸甲酯
CAS Number
624-45-3
EC Number
210-846-4
MDL Number
MFCD00017499
Beilstein Number
1754008
PubChem SID
162217777
24882136
PubChem CID
69354

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.55349  H Acceptors
H Donor LogD (pH = 5.5) 0.07703661 
LogD (pH = 7.4) 0.07703661  Log P 0.07703661 
Molar Refractivity 31.8572 cm3 Polarizability 12.67607 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)
Apperance
Liquid expand Show data source
Oil expand Show data source
Boiling Point
191°C expand Show data source
193-195 °C(lit.) expand Show data source
Flash Point
161.6 °F expand Show data source
72 °C expand Show data source
72°C(161.6°F) expand Show data source
Density
1.05 expand Show data source
1.051 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.422 expand Show data source
Hydrophobicity(logP)
0.135 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A 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
≥98.0% expand Show data source
95% expand Show data source
99+% expand Show data source
Linear Formula
CH3COCH2CH2COOCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 61405 external link
Packaging
100 mL 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