Propyl Acetoacetate

CAT: 0024-sc-471983Size: 25 mLDry Ice: NoHazardous: No

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CAT#:0024-sc-471983Size:25 mL

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CAS Number

1779-60-8

Chemical Information

Propyl acetoacetate

CAS Number	1779-60-8
PubChem CID	74507
IUPAC Name	propyl 3-oxobutanoate
Molecular Formula	C7H12O3
Molecular Weight	144.17
XLogP	0.8
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

CCCOC(=O)CC(=O)C

InChI

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

InChIKey

DHGFMVMDBNLMKT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1779-60-8

CID: 74507

Formula: C7H12O3

MW: 144.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.17
XLogP3	0.8
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