Propyl Acetoacetate

CAT: 0572-TRC-P833605-1GSize: 1 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-P833605-1GSize:1 g

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CAS Number

1779-60-8

Synonyms

3-Oxo-butanoic Acid Propyl Ester; Acetoacetic Acid Propyl Ester; NSC 42862; Propyl 3-Oxobutanoate; n-Propyl Acetoacetate

Hazard Statement

No Data Available

Smiles

Cl.[O-][N+](=O)c1oc(\C=N\N2CC(CN3CCOCC3)OC2=O)cc1

Molecular Formula

C13 H16 N4 O6 . H Cl

Molecular Weight

360.75

InChI

InChI=1S/C13H16N4O6.ClH/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15;/h1-2,7,11H,3-6,8-9H2;1H/b14-7+;

Additionnal Information

IUPAC name: 5-(morpholin-4-ylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride

Shipping Conditions

Room Temperature

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

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View on PubChem Raw 3D data

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

Related Products

Catalog	Name
TRC-O848425-50G	Methyl Acetoacetate
TRC-E899545-50G	Ethyl Acetoacetate
TRC-O848425-10G	Methyl Acetoacetate
TRC-I780045-250G	Isobutyl Acetoacetate
TRC-I823725-100G	Isopropyl Acetoacetate
TRC-I780045-100G	Isobutyl Acetoacetate
TRC-I823725-25G	Isopropyl Acetoacetate
TRC-E899545-100G	Ethyl Acetoacetate
TRC-L469065-250MG	Lithium Acetoacetate
TRC-I780045-50G	Isobutyl Acetoacetate

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Catalog	Name
463097-01	Propyl Acetoacetate
MA-0238	Acetoacetate
HY-Y1093-01	Ethyl acetoacetate
267005-01	Butyl Acetoacetate
I9040-25	Isopropyl Acetoacetate
RG-M202500-01	Methyl Acetoacetate
sc-215253	Lithium acetoacetate
OR1077698	Heptyl Acetoacetate
OR1030614-01	Benzyl Acetoacetate
509006	ISOBUTYL ACETOACETATE

Propyl Acetoacetate

Chemical Information

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