Isoamyl Hexanoate

CAT: 0024-sc-499293Size: 25 mLDry Ice: NoHazardous: No

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CAT#:0024-sc-499293Size:25 mL

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CAS Number

2198-61-0

Chemical Information

Isoamyl hexanoate

3-methylbutyl hexanoate is a fatty acid ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with the alcoholic hydroxy group of 3-methylbutan-1-ol (isoamylol). It has a role as a metabolite and a fragrance. It is functionally related to an isoamylol.

CAS Number	2198-61-0
PubChem CID	16617
IUPAC Name	3-methylbutyl hexanoate
Molecular Formula	C11H22O2
Molecular Weight	186.29
XLogP	3.7
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Heavy Atom Count	13
Formal Charge	0
Complexity	130

SMILES

CCCCCC(=O)OCCC(C)C

InChI

InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3

InChIKey

XVSZRAWFCDHCBP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2198-61-0

CID: 16617

Formula: C11H22O2

MW: 186.29

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	186.29
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	186.161979940
Monoisotopic Mass	186.161979940
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	130
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
sc-472128	Isoamyl Acetoacetate
sc-471627	Isoamyl Angelate
sc-487390A	Isoamyl Propionate
sc-489734	Isoamyl Nitrate
sc-487151	Isoamyl gallate
sc-487443	Isoamyl Benzoate
sc-487390	Isoamyl Propionate
sc-484741	Isoamyl Isovalerate
sc-471929	Isoamyl Acrylate
sc-489666	Isoamyl Lactate

Alternative Products

Catalog	Name
JH913600	ISOAMYL HEXANOATE
CAA19861	Isoamyl Hexanoate (contains 2-Methylbutyl Hexanoate)
OR1013575	Isoamyl Hexanoate (Contains 2-Methylbutyl
FI159266-01	Isoamyl acetate
FI106434-01	Isoamyl nitrite
HY-W127542	Isoamyl laurate
HY-W015482	Isoamyl butyrate
281008-01	Isoamyl Acetoacetate
TRC-I780010-100G	Isoamyl Alcohol
MBS5802197	Isoamyl decanoate

Isoamyl Hexanoate

Chemical Information

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