CAS 2050-01-3 | Propanoic acid, 2-methyl-, 3-methylbutyl ester | CAS Number 2050-01-3

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2050-01-3 | Propanoic acid, 2-methyl-, 3-methylbutyl ester

CAS No: 2050-01-3 Catalog No: AG0029S5 MDL No:MFCD00053719

Product Description

Catalog Number:

AG0029S5

Chemical Name:

Propanoic acid, 2-methyl-, 3-methylbutyl ester

CAS Number:

2050-01-3

Molecular Formula:

C9H18O2

Molecular Weight:

158.2380

MDL Number:

MFCD00053719

IUPAC Name:

3-methylbutyl 2-methylpropanoate

InChI:

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

InChI Key:

VFTGLSWXJMRZNB-UHFFFAOYSA-N

SMILES:

CC(CCOC(=O)C(C)C)C

EC Number:

218-078-1

UNII:

RF0ZT103EG

FEMA Number:

3507

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:

2.8

Literature

Title	Journal
Volatile compounds secreted by Brindley's glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds.	Journal of vector ecology : journal of the Society for Vector Ecology 20070601
Comparison of estimation capabilities of response surface methodology (RSM) with artificial neural network (ANN) in lipase-catalyzed synthesis of palm-based wax ester.	BMC biotechnology 20070101