CAS 100431-87-6 | 1-Pentanol, 3-ethyl-4-methyl-, (3S)- | CAS Number 100431-87-6

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100431-87-6 | 1-Pentanol, 3-ethyl-4-methyl-, (3S)-

CAS No: 100431-87-6 Catalog No: AG0001ZQ MDL No:

Product Description

Catalog Number:

AG0001ZQ

Chemical Name:

1-Pentanol, 3-ethyl-4-methyl-, (3S)-

CAS Number:

100431-87-6

Molecular Formula:

C8H18O

Molecular Weight:

130.2279

IUPAC Name:

3-ethyl-4-methylpentan-1-ol

InChI:

InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3

InChI Key:

RWIFVESHBHTZEM-UHFFFAOYSA-N

SMILES:

OCC[C@@H](C(C)C)CC

Properties

Complexity:

59.6

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

130.136g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

130.231g/mol

Monoisotopic Mass:

130.136g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

20.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.6

Literature

Title	Journal
Semiochemicals used in host location by the coffee berry borer, Hypothenemus hampei.	Journal of chemical ecology 20090801
Queen sex pheromone of the slave-making ant, Polyergus breviceps.	Journal of chemical ecology 20070501
Sex pheromone of queens of the slave-making ant, Polyergus breviceps.	Journal of chemical ecology 20040601