Ethyl 2-Acetylhexanoate

CAT: 0572-TRC-E896423-50MGSize: 50 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-E896423-50MGSize:50 mg

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CAS Number

1540-29-0

Synonyms

Ethyl 2-Butyl-3-oxobutanoate; Ethyl 2-Butylacetoacetate; Ethyl 2-Butylacetylacetate; Ethyl alpha-Butylacetoacetate; NSC 11771; NSC 25322; NSC 404202; 2-Acetylhexanoic Acid Ethyl Ester; 3-Carbethoxy-2-heptanone

Hazard Statement

No Data Available

Smiles

CCCCC(C(=O)C)C(=O)OCC

Molecular Formula

C10H18O3

Molecular Weight

186.25

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

Ethyl 2-acetylhexanoate

CAS Number	1540-29-0
PubChem CID	95466
IUPAC Name	ethyl 2-acetylhexanoate
Molecular Formula	C10H18O3
Molecular Weight	186.25
XLogP	2.3
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	13
Formal Charge	0
Complexity	175

SMILES

CCCCC(C(=O)C)C(=O)OCC

InChI

InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3

InChIKey

ZTOQBHVLCJERBS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1540-29-0

CID: 95466

Formula: C10H18O3

MW: 186.25

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	186.25
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	186.125594432
Monoisotopic Mass	186.125594432
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	175
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Ethyl 2-Acetylhexanoate

Chemical Information

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