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Propyl Levulinate

CAT: 0931-T203867-07Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-T203867-07Size:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
645-67-0
Target
Others
Related Pathways
Others
Purity
0.9894
Bioactivity
Propyl Levulinate is an ester commonly used in flavor preparation, organic synthesis and biochemical experiments.
Smiles
O=C(OCCC)CCC(=O)C
Molecular Formula
C8H14O3
Molecular Weight
158.2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Propyl levulinate

Propyl levulinate is an oxo carboxylic acid.

CAS Number645-67-0
PubChem CID221069
IUPAC Namepropyl 4-oxopentanoate
Molecular FormulaC8H14O3
Molecular Weight158.19
XLogP0.6
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count11
Formal Charge0
Complexity140
SMILES
CCCOC(=O)CCC(=O)C
InChI
InChI=1S/C8H14O3/c1-3-6-11-8(10)5-4-7(2)9/h3-6H2,1-2H3
InChIKey
QOSMNYMQXIVWKY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Propyl levulinate
CAS: 645-67-0
CID: 221069
Formula: C8H14O3
MW: 158.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.19
XLogP30.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass158.094294304
Monoisotopic Mass158.094294304
Topological Polar Surface Area43.4 Ų
Heavy Atom Count11
Formal Charge0
Complexity140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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