CAS 3158-26-7 | 1-Octyl isocyanate | CAS Number 3158-26-7

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3158-26-7 | 1-Octyl isocyanate

CAS No: 3158-26-7 Catalog No: AG003EL0 MDL No:MFCD00013887

Product Description

Catalog Number:

AG003EL0

Chemical Name:

1-Octyl isocyanate

CAS Number:

3158-26-7

Molecular Formula:

C9H17NO

Molecular Weight:

155.2374

MDL Number:

MFCD00013887

IUPAC Name:

1-isocyanatooctane

InChI:

InChI=1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3

InChI Key:

DYQFCTCUULUMTQ-UHFFFAOYSA-N

SMILES:

CCCCCCCCN=C=O

EC Number:

221-598-1

Properties

Complexity:

117

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

155.131g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

155.241g/mol

Monoisotopic Mass:

155.131g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

29.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.4

Literature

Title	Journal
Self-assembly of supramolecualr metallogelator containing 2-(2'-hydroxyphenyl) benzoxazole/Zn(II) chelate.	Journal of nanoscience and nanotechnology 20101001
An FTIR investigation of isocyanate skin absorption using in vitro guinea pig skin.	Journal of environmental monitoring : JEM 20060501
A highly directional fourfold hydrogen-bonding motif for supramolecular structures through self-assembly of fullerodendrimers.	Chemistry (Weinheim an der Bergstrasse, Germany) 20051104