Ethyl Levulinate

CAT: 0926-AAA53988Size: 2 KgDry Ice: NoHazardous: No

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CAT#:0926-AAA53988Size:2 Kg

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CAS Number

539-88-8

MDL Number

MFCD00009209

Smiles

CCOC (=O) CCC (=O) C

Molecular Formula

C7H12O3

Molecular Weight

144.17 g/mol

Controlled

Chemical Information

Ethyl levulinate

Ethyl levulinate is an oxo carboxylic acid.

CAS Number	539-88-8
PubChem CID	10883
IUPAC Name	ethyl 4-oxopentanoate
Molecular Formula	C7H12O3
Molecular Weight	144.17
XLogP	0.1
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	10
Formal Charge	0
Complexity	129

SMILES

CCOC(=O)CCC(=O)C

InChI

InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3

InChIKey

GMEONFUTDYJSNV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 539-88-8

CID: 10883

Formula: C7H12O3

MW: 144.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.17
XLogP3	0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	144.078644241
Monoisotopic Mass	144.078644241
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	129
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FS179564-01	Sodium levulinate
FM66769-01	Methyl levulinate
CAA05215-01	Butyl levulinate
AAA10633-01	Ethyl Laurate (Ethyl Dodecanoate)
FE125194-01	Ethyl N-ethyl-beta-alaninate
SCA43123-01	Ethyl 2-ethyl-2-sulfanylbutanoate
AAA10630	Ethyl Heptanoate (Heptanoic Acid Ethyl Ester)
RFB52917-01	Ethyl[1- (4-fluorophenyl) ethyl]amine
TJA83598-01	Ethyl 2-ethyl-2- (hydroxymethyl) butanoate
JBD31640-01	Ethyl[2- (methylsulfanyl) ethyl]amine hydrochloride