Name: Name:Octanoic acid, 3-methylbutyl ester
Brand: Angene
SKU: AG0028XI
Rating: 90 (10 reviews)

Octanoic acid, 3-methylbutyl ester

CAS No.:

2035-99-6

Catalog Number:

AG0028XI

Molecular Formula:

C13H26O2

Molecular Weight:

214.3443

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Product Description

Catalog Number:

AG0028XI

Chemical Name:

Octanoic acid, 3-methylbutyl ester

CAS Number:

2035-99-6

Molecular Formula:

C13H26O2

Molecular Weight:

214.3443

MDL Number:

MFCD00048917

IUPAC Name:

3-methylbutyl octanoate

InChI:

InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3

InChI Key:

XKWSWANXMRXDES-UHFFFAOYSA-N

SMILES:

CCCCCCCC(=O)OCCC(C)C

EC Number:

218-004-8

UNII:

2EX40079OL

FEMA Number:

2080

Properties

Complexity:

153

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

214.193g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

214.349g/mol

Monoisotopic Mass:

214.193g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

26.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.8

Literature

Title	Journal
Quantitative ester analysis in cachaca and distilled spirits by gas chromatography-mass spectrometry (GC-MS).	Journal of agricultural and food chemistry 20080723
Development of a dynamic headspace solid-phase microextraction procedure coupled to GC-qMSD for evaluation the chemical profile in alcoholic beverages.	Analytica chimica acta 20080218

Properties