CAS 589-59-3 | Isobutyl Isovalerate | CAS Number 589-59-3

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589-59-3 | Isobutyl Isovalerate

CAS No: 589-59-3 Catalog No: AG003R2S MDL No:MFCD00048349

Product Description

Catalog Number:

AG003R2S

Chemical Name:

Isobutyl Isovalerate

CAS Number:

589-59-3

Molecular Formula:

C9H18O2

Molecular Weight:

158.2380

MDL Number:

MFCD00048349

IUPAC Name:

2-methylpropyl 3-methylbutanoate

InChI:

InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3

InChI Key:

KEBDNKNVCHQIJU-UHFFFAOYSA-N

SMILES:

CC(COC(=O)CC(C)C)C

EC Number:

209-653-8

UNII:

6VCJ0UB168

NSC Number:

6993

FEMA Number:

3369

Properties

Complexity:

117

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

158.131g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

158.241g/mol

Monoisotopic Mass:

158.131g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

26.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.7

Literature

Title	Journal
Simultaneous determination of fatty, dicarboxylic and amino acids based on derivatization with isobutyl chloroformate followed by gas chromatography-positive ion chemical ionization mass spectrometry.	Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20040205