Hexyl Isobutyrate

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CAS Number

2349-07-7

MDL Number

MFCD16855706

Purity

=95%

Smiles

CCCCCCOC(=O)C(C)C

Chemical Information

Hexyl isobutyrate

Hexyl 2-methylpropanoate is a carboxylic ester.

CAS Number	2349-07-7
PubChem CID	16872
IUPAC Name	hexyl 2-methylpropanoate
Molecular Formula	C10H20O2
Molecular Weight	172.26
XLogP	3.5
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	12
Formal Charge	0
Complexity	119

SMILES

CCCCCCOC(=O)C(C)C

InChI

InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3

InChIKey

CYHBDKTZDLSRMY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2349-07-7

CID: 16872

Formula: C10H20O2

MW: 172.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	172.26
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	172.146329876
Monoisotopic Mass	172.146329876
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	119
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