2-Acetyl-octanoic Acid Methyl Ester

CAT: 0572-TRC-A187550-500MGSize: 500 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-A187550-500MGSize:500 mg

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CAS Number

70203-04-2

Synonyms

Methyl 2-Acetyloctanoate; Methyl 2-Hexylacetoacetate; Methyl 2-Hexylacetylacetonate; Methyl alpha-Hexylacetoacetate

Hazard Statement

Causes skin irritation.

Smiles

CCCCCCC(C(=O)C)C(=O)OC

Molecular Formula

C11H20O3

Molecular Weight

200.28

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

Methyl 2-acetyloctanoate

CAS Number	70203-04-2
PubChem CID	3390996
IUPAC Name	methyl 2-acetyloctanoate
Molecular Formula	C11H20O3
Molecular Weight	200.27
XLogP	3.1
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Heavy Atom Count	14
Formal Charge	0
Complexity	187

SMILES

CCCCCCC(C(=O)C)C(=O)OC

InChI

InChI=1S/C11H20O3/c1-4-5-6-7-8-10(9(2)12)11(13)14-3/h10H,4-8H2,1-3H3

InChIKey

HBVHDPSYAJZFEF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 70203-04-2

CID: 3390996

Formula: C11H20O3

MW: 200.27

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	200.27
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	200.14124450
Monoisotopic Mass	200.14124450
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	187
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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Catalog	Name
159339	2-Acetyl-octanoic Acid Methyl Ester
BBA82592-01	Octanoic acid, 8-bromo-, methyl ester
OR1072631-01	Octanoic acid, dodecyl ester
sc-335037	2-Acetyl-isonicotinic acid methyl ester
S-577	Bromoxynil Octanoic acid ester - 1ML
LAC08059-01	5-Thiazolecarboxylic acid, 2-acetyl-, methyl ester
016346	8-Methoxy-6-oxo-octanoic Acid Methyl Ester-d4
003867	8- (Benzylthio) -6-oxo-octanoic Acid Methyl Ester-d4
MBS6098075-01	8-(Benzylthio)-6-oxo-octanoic Acid Methyl Ester-d4
XDA74911-01	(6R) -6-Methyl-octanoic acid

2-Acetyl-octanoic Acid Methyl Ester

Chemical Information

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